Molecule SMILES: CCCN=C1NCC1O
Rotational constants A, B, C (GHz): 3.93449, 0.71884, 0.63952
Dipole moment mu (Debye): 2.3268
Isotropic polarizability alpha (Bohr^3): 83.83
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1809.0252
Zero-point vibrational energy (Hartree): 0.181284
Internal energy at 0 K (Hartree): -420.394955
Internal energy at 298.15 K (Hartree): -420.384594
Enthalpy at 298.15 K (Hartree): -420.38365
Free energy at 298.15 K (Hartree): -420.431873
Heat capacity at 298.15 K (cal/mol K): 36.575
Atomization energy at 0 K (kcal/mol): -1931.940823714
Atomization energy at 298.15 K (kcal/mol): -1944.102575643
Atomization enthalpy at 298.15 K (kcal/mol): -1955.957475671
Atomization free energy at 298.15 K (kcal/mol): -1791.865127189