Molecule SMILES: CC12C3C1N1C(C21)C3O
Rotational constants A, B, C (GHz): 2.70849, 1.81128, 1.46594
Dipole moment mu (Debye): 2.0327
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 955.34
Zero-point vibrational energy (Hartree): 0.148575
Internal energy at 0 K (Hartree): -401.8883
Internal energy at 298.15 K (Hartree): -401.880953
Enthalpy at 298.15 K (Hartree): -401.880009
Free energy at 298.15 K (Hartree): -401.919707
Heat capacity at 298.15 K (cal/mol K): 29.71
Atomization energy at 0 K (kcal/mol): -1763.2996624911
Atomization energy at 298.15 K (kcal/mol): -1774.687695823
Atomization enthalpy at 298.15 K (kcal/mol): -1784.763607836
Atomization free energy at 298.15 K (kcal/mol): -1640.1303134441