Molecule SMILES: N=C1CC(CO1)C1CC1
Rotational constants A, B, C (GHz): 3.53827, 1.04998, 0.93541
Dipole moment mu (Debye): 3.1807
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1314.7485
Zero-point vibrational energy (Hartree): 0.172597
Internal energy at 0 K (Hartree): -403.15962
Internal energy at 298.15 K (Hartree): -403.151301
Enthalpy at 298.15 K (Hartree): -403.150356
Free energy at 298.15 K (Hartree): -403.193298
Heat capacity at 298.15 K (cal/mol K): 31.669
Atomization energy at 0 K (kcal/mol): -1933.212784457
Atomization energy at 298.15 K (kcal/mol): -1945.767984529
Atomization enthalpy at 298.15 K (kcal/mol): -1957.029261043
Atomization free energy at 298.15 K (kcal/mol): -1798.0975465771