Molecule SMILES: ON=C1C=CNCC1O
Rotational constants A, B, C (GHz): 2.4626, 1.50674, 0.96589
Dipole moment mu (Debye): 2.4993
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.1976
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.1798
Electronic spatial extent r2 (Bohr^2): 1167.5532
Zero-point vibrational energy (Hartree): 0.137318
Internal energy at 0 K (Hartree): -455.117437
Internal energy at 298.15 K (Hartree): -455.109112
Enthalpy at 298.15 K (Hartree): -455.108168
Free energy at 298.15 K (Hartree): -455.150034
Heat capacity at 298.15 K (cal/mol K): 32.168
Atomization energy at 0 K (kcal/mol): -1621.805168117
Atomization energy at 298.15 K (kcal/mol): -1631.689689885
Atomization enthalpy at 298.15 K (kcal/mol): -1641.172605893
Atomization free energy at 298.15 K (kcal/mol): -1505.503905075