Molecule SMILES: CN1C2C(O)CC12C=O
Rotational constants A, B, C (GHz): 2.87596, 1.28532, 1.0552
Dipole moment mu (Debye): 2.7836
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1162.6993
Zero-point vibrational energy (Hartree): 0.145972
Internal energy at 0 K (Hartree): -439.041669
Internal energy at 298.15 K (Hartree): -439.032798
Enthalpy at 298.15 K (Hartree): -439.031854
Free energy at 298.15 K (Hartree): -439.075059
Heat capacity at 298.15 K (cal/mol K): 32.971
Atomization energy at 0 K (kcal/mol): -1722.8642375491
Atomization energy at 298.15 K (kcal/mol): -1733.295319656
Atomization enthalpy at 298.15 K (kcal/mol): -1743.371231669
Atomization free energy at 298.15 K (kcal/mol): -1600.683215177