Molecule SMILES: ON=C1CC(C1)NC=O
Rotational constants A, B, C (GHz): 5.77408, 0.68821, 0.66539
Dipole moment mu (Debye): 3.1805
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1635.0111
Zero-point vibrational energy (Hartree): 0.134797
Internal energy at 0 K (Hartree): -455.114203
Internal energy at 298.15 K (Hartree): -455.105126
Enthalpy at 298.15 K (Hartree): -455.104182
Free energy at 298.15 K (Hartree): -455.149341
Heat capacity at 298.15 K (cal/mol K): 32.579
Atomization energy at 0 K (kcal/mol): -1619.775804011
Atomization energy at 298.15 K (kcal/mol): -1629.188439011
Atomization enthalpy at 298.15 K (kcal/mol): -1638.671355019
Atomization free energy at 298.15 K (kcal/mol): -1505.069041338