Molecule SMILES: CC1C2C3N1C3(C)C2O
Rotational constants A, B, C (GHz): 2.61999, 1.59677, 1.23846
Dipole moment mu (Debye): 2.6751
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1096.9474
Zero-point vibrational energy (Hartree): 0.17017
Internal energy at 0 K (Hartree): -403.091534
Internal energy at 298.15 K (Hartree): -403.082899
Enthalpy at 298.15 K (Hartree): -403.081954
Free energy at 298.15 K (Hartree): -403.124102
Heat capacity at 298.15 K (cal/mol K): 33.735
Atomization energy at 0 K (kcal/mol): -1890.4882066831
Atomization energy at 298.15 K (kcal/mol): -1902.8451139111
Atomization enthalpy at 298.15 K (kcal/mol): -1914.106390425
Atomization free energy at 298.15 K (kcal/mol): -1754.676433813