Molecule SMILES: CC1(C)OCC1C(N)=O
Rotational constants A, B, C (GHz): 2.4785, 1.29749, 1.16402
Dipole moment mu (Debye): 4.3488
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1177.4551
Zero-point vibrational energy (Hartree): 0.168999
Internal energy at 0 K (Hartree): -440.312878
Internal energy at 298.15 K (Hartree): -440.302823
Enthalpy at 298.15 K (Hartree): -440.301879
Free energy at 298.15 K (Hartree): -440.348144
Heat capacity at 298.15 K (cal/mol K): 36.634
Atomization energy at 0 K (kcal/mol): -1892.7077060161
Atomization energy at 298.15 K (kcal/mol): -1904.172922955
Atomization enthalpy at 298.15 K (kcal/mol): -1915.434826978
Atomization free energy at 298.15 K (kcal/mol): -1758.332928756