Molecule SMILES: CC1(CC(N)=O)CC1O
Rotational constants A, B, C (GHz): 2.90149, 1.0527, 0.969
Dipole moment mu (Debye): 4.1783
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1311.4009
Zero-point vibrational energy (Hartree): 0.168625
Internal energy at 0 K (Hartree): -440.30776
Internal energy at 298.15 K (Hartree): -440.297339
Enthalpy at 298.15 K (Hartree): -440.296395
Free energy at 298.15 K (Hartree): -440.343753
Heat capacity at 298.15 K (cal/mol K): 37.803
Atomization energy at 0 K (kcal/mol): -1889.496114954
Atomization energy at 298.15 K (kcal/mol): -1900.7316635991
Atomization enthalpy at 298.15 K (kcal/mol): -1911.9935676221
Atomization free energy at 298.15 K (kcal/mol): -1755.577536737