Molecule SMILES: CC1(CCCO1)C(N)=O
Rotational constants A, B, C (GHz): 2.36125, 1.42451, 1.34982
Dipole moment mu (Debye): 2.7865
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1099.2805
Zero-point vibrational energy (Hartree): 0.171231
Internal energy at 0 K (Hartree): -440.339632
Internal energy at 298.15 K (Hartree): -440.330395
Enthalpy at 298.15 K (Hartree): -440.329451
Free energy at 298.15 K (Hartree): -440.373825
Heat capacity at 298.15 K (cal/mol K): 34.792
Atomization energy at 0 K (kcal/mol): -1909.4960818021
Atomization energy at 298.15 K (kcal/mol): -1921.4746011031
Atomization enthalpy at 298.15 K (kcal/mol): -1932.7365051261
Atomization free energy at 298.15 K (kcal/mol): -1774.4479873851