Molecule SMILES: N=C1CC(CC=O)CO1
Rotational constants A, B, C (GHz): 5.19597, 0.80191, 0.72315
Dipole moment mu (Debye): 1.5668
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1502.9773
Zero-point vibrational energy (Hartree): 0.147491
Internal energy at 0 K (Hartree): -439.116279
Internal energy at 298.15 K (Hartree): -439.107559
Enthalpy at 298.15 K (Hartree): -439.106614
Free energy at 298.15 K (Hartree): -439.151157
Heat capacity at 298.15 K (cal/mol K): 31.117
Atomization energy at 0 K (kcal/mol): -1769.6826840391
Atomization energy at 298.15 K (kcal/mol): -1780.208520005
Atomization enthalpy at 298.15 K (kcal/mol): -1790.283804509
Atomization free energy at 298.15 K (kcal/mol): -1648.435395059