Molecule SMILES: CC1C2OC2CC2CN12
Rotational constants A, B, C (GHz): 2.38058, 1.97003, 1.35526
Dipole moment mu (Debye): 1.4724
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0912
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1010.9786
Zero-point vibrational energy (Hartree): 0.172707
Internal energy at 0 K (Hartree): -403.114568
Internal energy at 298.15 K (Hartree): -403.106884
Enthalpy at 298.15 K (Hartree): -403.105939
Free energy at 298.15 K (Hartree): -403.146315
Heat capacity at 298.15 K (cal/mol K): 30.954
Atomization energy at 0 K (kcal/mol): -1904.9422489891
Atomization energy at 298.15 K (kcal/mol): -1917.895917276
Atomization enthalpy at 298.15 K (kcal/mol): -1929.15719379
Atomization free energy at 298.15 K (kcal/mol): -1768.61529123