Molecule SMILES: NC(=O)C1C2CC2C1=O
Rotational constants A, B, C (GHz): 2.49658, 1.66436, 1.12929
Dipole moment mu (Debye): 1.4328
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1052.9421
Zero-point vibrational energy (Hartree): 0.124345
Internal energy at 0 K (Hartree): -437.910841
Internal energy at 298.15 K (Hartree): -437.902761
Enthalpy at 298.15 K (Hartree): -437.901817
Free energy at 298.15 K (Hartree): -437.94397
Heat capacity at 298.15 K (cal/mol K): 30.385
Atomization energy at 0 K (kcal/mol): -1641.111110011
Atomization energy at 298.15 K (kcal/mol): -1650.261446249
Atomization enthalpy at 298.15 K (kcal/mol): -1659.151366252
Atomization free energy at 298.15 K (kcal/mol): -1532.137269562