Molecule SMILES: CC1C2C3C1C(CO)N23
Rotational constants A, B, C (GHz): 3.57861, 1.18261, 1.07318
Dipole moment mu (Debye): 2.7988
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1199.0439
Zero-point vibrational energy (Hartree): 0.171674
Internal energy at 0 K (Hartree): -403.07422
Internal energy at 298.15 K (Hartree): -403.066017
Enthalpy at 298.15 K (Hartree): -403.065073
Free energy at 298.15 K (Hartree): -403.106917
Heat capacity at 298.15 K (cal/mol K): 32.087
Atomization energy at 0 K (kcal/mol): -1879.6235158571
Atomization energy at 298.15 K (kcal/mol): -1892.2515069731
Atomization enthalpy at 298.15 K (kcal/mol): -1903.513410996
Atomization free energy at 298.15 K (kcal/mol): -1743.8926916481