Molecule SMILES: CCC1(CC1O)NC=O
Rotational constants A, B, C (GHz): 1.74862, 1.5119, 1.09266
Dipole moment mu (Debye): 2.8692
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1231.4869
Zero-point vibrational energy (Hartree): 0.169221
Internal energy at 0 K (Hartree): -440.295927
Internal energy at 298.15 K (Hartree): -440.285958
Enthalpy at 298.15 K (Hartree): -440.285014
Free energy at 298.15 K (Hartree): -440.330975
Heat capacity at 298.15 K (cal/mol K): 36.468
Atomization energy at 0 K (kcal/mol): -1882.0708009571
Atomization energy at 298.15 K (kcal/mol): -1893.58998367
Atomization enthalpy at 298.15 K (kcal/mol): -1904.851887693
Atomization free energy at 298.15 K (kcal/mol): -1747.5592267351