Molecule SMILES: CC1CC(O)C1C(N)=O
Rotational constants A, B, C (GHz): 1.91955, 1.71843, 1.1357
Dipole moment mu (Debye): 4.302
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1152.2153
Zero-point vibrational energy (Hartree): 0.170827
Internal energy at 0 K (Hartree): -440.317423
Internal energy at 298.15 K (Hartree): -440.307944
Enthalpy at 298.15 K (Hartree): -440.306999
Free energy at 298.15 K (Hartree): -440.351754
Heat capacity at 298.15 K (cal/mol K): 35.675
Atomization energy at 0 K (kcal/mol): -1895.5597344211
Atomization energy at 298.15 K (kcal/mol): -1907.3863965441
Atomization enthalpy at 298.15 K (kcal/mol): -1918.6476730581
Atomization free energy at 298.15 K (kcal/mol): -1760.5982362461