Molecule SMILES: CC12CC1N=C1OCC21
Rotational constants A, B, C (GHz): 3.12613, 1.62126, 1.28656
Dipole moment mu (Debye): 3.6611
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1011.756
Zero-point vibrational energy (Hartree): 0.14883
Internal energy at 0 K (Hartree): -401.908681
Internal energy at 298.15 K (Hartree): -401.901379
Enthalpy at 298.15 K (Hartree): -401.900435
Free energy at 298.15 K (Hartree): -401.940038
Heat capacity at 298.15 K (cal/mol K): 29.392
Atomization energy at 0 K (kcal/mol): -1776.08892342
Atomization energy at 298.15 K (kcal/mol): -1787.5051946571
Atomization enthalpy at 298.15 K (kcal/mol): -1797.58110667
Atomization free energy at 298.15 K (kcal/mol): -1652.8881989231