Molecule SMILES: OC1CC(=O)NCC=C1
Rotational constants A, B, C (GHz): 2.06509, 1.92918, 1.18989
Dipole moment mu (Debye): 4.0634
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1054.603
Zero-point vibrational energy (Hartree): 0.1498
Internal energy at 0 K (Hartree): -439.118825
Internal energy at 298.15 K (Hartree): -439.110715
Enthalpy at 298.15 K (Hartree): -439.109771
Free energy at 298.15 K (Hartree): -439.151417
Heat capacity at 298.15 K (cal/mol K): 31.464
Atomization energy at 0 K (kcal/mol): -1771.2803219531
Atomization energy at 298.15 K (kcal/mol): -1782.188938409
Atomization enthalpy at 298.15 K (kcal/mol): -1792.264850422
Atomization free energy at 298.15 K (kcal/mol): -1648.598547399