Molecule SMILES: CCCN=C1CCCO1
Rotational constants A, B, C (GHz): 5.18459, 0.68985, 0.62993
Dipole moment mu (Debye): 2.8578
Isotropic polarizability alpha (Bohr^3): 86.96
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1857.2447
Zero-point vibrational energy (Hartree): 0.194579
Internal energy at 0 K (Hartree): -404.37867
Internal energy at 298.15 K (Hartree): -404.368995
Enthalpy at 298.15 K (Hartree): -404.368051
Free energy at 298.15 K (Hartree): -404.414715
Heat capacity at 298.15 K (cal/mol K): 34.852
Atomization energy at 0 K (kcal/mol): -2070.326010993
Atomization energy at 298.15 K (kcal/mol): -2083.807414349
Atomization enthalpy at 298.15 K (kcal/mol): -2096.255310382
Atomization free energy at 298.15 K (kcal/mol): -1923.325125144