Molecule SMILES: CC1C(C)C2C1NC2=O
Rotational constants A, B, C (GHz): 2.35112, 1.6069, 1.30537
Dipole moment mu (Debye): 3.6945
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1076.3107
Zero-point vibrational energy (Hartree): 0.171384
Internal energy at 0 K (Hartree): -403.163599
Internal energy at 298.15 K (Hartree): -403.154928
Enthalpy at 298.15 K (Hartree): -403.153984
Free energy at 298.15 K (Hartree): -403.196763
Heat capacity at 298.15 K (cal/mol K): 33.305
Atomization energy at 0 K (kcal/mol): -1935.709642768
Atomization energy at 298.15 K (kcal/mol): -1948.0439596721
Atomization enthalpy at 298.15 K (kcal/mol): -1959.305863695
Atomization free energy at 298.15 K (kcal/mol): -1800.2718652621