Molecule SMILES: CCCN=C(C)NC=O
Rotational constants A, B, C (GHz): 5.3, 0.60955, 0.57355
Dipole moment mu (Debye): 1.8361
Isotropic polarizability alpha (Bohr^3): 88.21
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1972.5193
Zero-point vibrational energy (Hartree): 0.180794
Internal energy at 0 K (Hartree): -420.449112
Internal energy at 298.15 K (Hartree): -420.438332
Enthalpy at 298.15 K (Hartree): -420.437388
Free energy at 298.15 K (Hartree): -420.487012
Heat capacity at 298.15 K (cal/mol K): 37.297
Atomization energy at 0 K (kcal/mol): -1965.9248286271
Atomization energy at 298.15 K (kcal/mol): -1977.8236542851
Atomization enthalpy at 298.15 K (kcal/mol): -1989.678554313
Atomization free energy at 298.15 K (kcal/mol): -1826.46534594