Molecule SMILES: CCC1C2C3NC3C12O
Rotational constants A, B, C (GHz): 2.4257, 1.39469, 1.07451
Dipole moment mu (Debye): 1.1588
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1209.6363
Zero-point vibrational energy (Hartree): 0.169637
Internal energy at 0 K (Hartree): -403.047495
Internal energy at 298.15 K (Hartree): -403.038653
Enthalpy at 298.15 K (Hartree): -403.037709
Free energy at 298.15 K (Hartree): -403.081472
Heat capacity at 298.15 K (cal/mol K): 34.323
Atomization energy at 0 K (kcal/mol): -1862.8533378321
Atomization energy at 298.15 K (kcal/mol): -1875.0803506971
Atomization enthalpy at 298.15 K (kcal/mol): -1886.34225472
Atomization free energy at 298.15 K (kcal/mol): -1727.9257251431