Molecule SMILES: CC1(C)C2C3OC3CN12
Rotational constants A, B, C (GHz): 3.1609, 1.44236, 1.36093
Dipole moment mu (Debye): 0.7432
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1052.895
Zero-point vibrational energy (Hartree): 0.170792
Internal energy at 0 K (Hartree): -403.108212
Internal energy at 298.15 K (Hartree): -403.100055
Enthalpy at 298.15 K (Hartree): -403.099111
Free energy at 298.15 K (Hartree): -403.140324
Heat capacity at 298.15 K (cal/mol K): 32.493
Atomization energy at 0 K (kcal/mol): -1900.953801785
Atomization energy at 298.15 K (kcal/mol): -1913.6106583151
Atomization enthalpy at 298.15 K (kcal/mol): -1924.872562338
Atomization free energy at 298.15 K (kcal/mol): -1764.8558848111