Molecule SMILES: CC(CC(N)=O)C1CO1
Rotational constants A, B, C (GHz): 3.20774, 0.85549, 0.77396
Dipole moment mu (Debye): 2.6995
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1523.9857
Zero-point vibrational energy (Hartree): 0.168963
Internal energy at 0 K (Hartree): -440.302899
Internal energy at 298.15 K (Hartree): -440.292676
Enthalpy at 298.15 K (Hartree): -440.291732
Free energy at 298.15 K (Hartree): -440.339242
Heat capacity at 298.15 K (cal/mol K): 36.461
Atomization energy at 0 K (kcal/mol): -1886.4457937051
Atomization energy at 298.15 K (kcal/mol): -1897.805589132
Atomization enthalpy at 298.15 K (kcal/mol): -1909.0674931551
Atomization free energy at 298.15 K (kcal/mol): -1752.7468436381