Molecule SMILES: CC1CC1(O)C(N)=O
Rotational constants A, B, C (GHz): 3.45946, 1.59622, 1.31946
Dipole moment mu (Debye): 2.8396
Isotropic polarizability alpha (Bohr^3): 65.46
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 975.3996
Zero-point vibrational energy (Hartree): 0.141019
Internal energy at 0 K (Hartree): -401.026976
Internal energy at 298.15 K (Hartree): -401.018318
Enthalpy at 298.15 K (Hartree): -401.017374
Free energy at 298.15 K (Hartree): -401.059723
Heat capacity at 298.15 K (cal/mol K): 32.452
Atomization energy at 0 K (kcal/mol): -1617.4922987601
Atomization energy at 298.15 K (kcal/mol): -1627.167860031
Atomization enthalpy at 298.15 K (kcal/mol): -1636.651403548
Atomization free energy at 298.15 K (kcal/mol): -1504.0349065061