Molecule SMILES: CC1NC1(CO)CC=O
Rotational constants A, B, C (GHz): 2.98834, 1.03897, 0.88025
Dipole moment mu (Debye): 3.2838
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1366.9843
Zero-point vibrational energy (Hartree): 0.168396
Internal energy at 0 K (Hartree): -440.262826
Internal energy at 298.15 K (Hartree): -440.252625
Enthalpy at 298.15 K (Hartree): -440.251681
Free energy at 298.15 K (Hartree): -440.298298
Heat capacity at 298.15 K (cal/mol K): 36.53
Atomization energy at 0 K (kcal/mol): -1861.2996255481
Atomization energy at 298.15 K (kcal/mol): -1872.6732261731
Atomization enthalpy at 298.15 K (kcal/mol): -1883.935130196
Atomization free energy at 298.15 K (kcal/mol): -1727.054115142