Molecule SMILES: OCC1CC1NC=O
Rotational constants A, B, C (GHz): 3.14935, 1.44155, 1.11558
Dipole moment mu (Debye): 2.8745
Isotropic polarizability alpha (Bohr^3): 65.42
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1066.5139
Zero-point vibrational energy (Hartree): 0.141659
Internal energy at 0 K (Hartree): -400.9981
Internal energy at 298.15 K (Hartree): -400.989403
Enthalpy at 298.15 K (Hartree): -400.988459
Free energy at 298.15 K (Hartree): -401.032061
Heat capacity at 298.15 K (cal/mol K): 30.621
Atomization energy at 0 K (kcal/mol): -1599.3723488761
Atomization energy at 298.15 K (kcal/mol): -1609.023437296
Atomization enthalpy at 298.15 K (kcal/mol): -1618.506980813
Atomization free energy at 298.15 K (kcal/mol): -1486.6767525481