Molecule SMILES: CC1C(C)C1(O)C(N)=O
Rotational constants A, B, C (GHz): 2.43788, 1.17677, 1.1496
Dipole moment mu (Debye): 2.9123
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1235.6976
Zero-point vibrational energy (Hartree): 0.168885
Internal energy at 0 K (Hartree): -440.3172
Internal energy at 298.15 K (Hartree): -440.306834
Enthalpy at 298.15 K (Hartree): -440.30589
Free energy at 298.15 K (Hartree): -440.352132
Heat capacity at 298.15 K (cal/mol K): 38.179
Atomization energy at 0 K (kcal/mol): -1895.4197999141
Atomization energy at 298.15 K (kcal/mol): -1906.689861554
Atomization enthalpy at 298.15 K (kcal/mol): -1917.951765577
Atomization free energy at 298.15 K (kcal/mol): -1760.835434648