Molecule SMILES: CC1C2OCC2N1C
Rotational constants A, B, C (GHz): 2.9287, 2.18019, 1.4955
Dipole moment mu (Debye): 1.9815
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 909.4676
Zero-point vibrational energy (Hartree): 0.165106
Internal energy at 0 K (Hartree): -365.012707
Internal energy at 298.15 K (Hartree): -365.004824
Enthalpy at 298.15 K (Hartree): -365.00388
Free energy at 298.15 K (Hartree): -365.04467
Heat capacity at 298.15 K (cal/mol K): 29.701
Atomization energy at 0 K (kcal/mol): -1744.871605688
Atomization energy at 298.15 K (kcal/mol): -1756.811219431
Atomization enthalpy at 298.15 K (kcal/mol): -1767.480754958
Atomization free energy at 298.15 K (kcal/mol): -1617.807308278