Molecule SMILES: CC1CC1N=C1CCO1
Rotational constants A, B, C (GHz): 4.3262, 0.8333, 0.77412
Dipole moment mu (Debye): 2.108
Isotropic polarizability alpha (Bohr^3): 86.25
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1552.9536
Zero-point vibrational energy (Hartree): 0.170658
Internal energy at 0 K (Hartree): -403.133458
Internal energy at 298.15 K (Hartree): -403.12444
Enthalpy at 298.15 K (Hartree): -403.123496
Free energy at 298.15 K (Hartree): -403.168039
Heat capacity at 298.15 K (cal/mol K): 33.138
Atomization energy at 0 K (kcal/mol): -1916.7958939991
Atomization energy at 298.15 K (kcal/mol): -1928.9124652801
Atomization enthalpy at 298.15 K (kcal/mol): -1940.174369303
Atomization free energy at 298.15 K (kcal/mol): -1782.2472967461