Molecule SMILES: CC1C(C)C(=O)NC1=O
Rotational constants A, B, C (GHz): 2.31542, 1.61633, 1.04297
Dipole moment mu (Debye): 1.9528
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1142.8815
Zero-point vibrational energy (Hartree): 0.148236
Internal energy at 0 K (Hartree): -439.181033
Internal energy at 298.15 K (Hartree): -439.17233
Enthalpy at 298.15 K (Hartree): -439.171386
Free energy at 298.15 K (Hartree): -439.214784
Heat capacity at 298.15 K (cal/mol K): 32.344
Atomization energy at 0 K (kcal/mol): -1810.3164018251
Atomization energy at 298.15 K (kcal/mol): -1820.852905444
Atomization enthalpy at 298.15 K (kcal/mol): -1830.928817457
Atomization free energy at 298.15 K (kcal/mol): -1688.3619102021