Molecule SMILES: O=CC1C2CC2N1C=O
Rotational constants A, B, C (GHz): 2.19917, 1.72351, 1.10734
Dipole moment mu (Debye): 4.0553
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1075.1238
Zero-point vibrational energy (Hartree): 0.123056
Internal energy at 0 K (Hartree): -437.86796
Internal energy at 298.15 K (Hartree): -437.859726
Enthalpy at 298.15 K (Hartree): -437.858782
Free energy at 298.15 K (Hartree): -437.901926
Heat capacity at 298.15 K (cal/mol K): 29.351
Atomization energy at 0 K (kcal/mol): -1614.2028965821
Atomization energy at 298.15 K (kcal/mol): -1623.256596434
Atomization enthalpy at 298.15 K (kcal/mol): -1632.146516437
Atomization free energy at 298.15 K (kcal/mol): -1505.7542811661