Molecule SMILES: CC12C3C4C1C4(O)CN23
Rotational constants A, B, C (GHz): 3.54613, 1.51024, 1.42393
Dipole moment mu (Debye): 1.3296
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 980.345
Zero-point vibrational energy (Hartree): 0.147926
Internal energy at 0 K (Hartree): -401.888016
Internal energy at 298.15 K (Hartree): -401.880624
Enthalpy at 298.15 K (Hartree): -401.879679
Free energy at 298.15 K (Hartree): -401.919221
Heat capacity at 298.15 K (cal/mol K): 30.365
Atomization energy at 0 K (kcal/mol): -1763.1214499351
Atomization energy at 298.15 K (kcal/mol): -1774.4812453621
Atomization enthalpy at 298.15 K (kcal/mol): -1784.556529866
Atomization free energy at 298.15 K (kcal/mol): -1639.8253440701