Molecule SMILES: CC1C2OC2C2(C)NC12
Rotational constants A, B, C (GHz): 2.82925, 1.60867, 1.2791
Dipole moment mu (Debye): 3.175
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1067.4923
Zero-point vibrational energy (Hartree): 0.17119
Internal energy at 0 K (Hartree): -403.114492
Internal energy at 298.15 K (Hartree): -403.106289
Enthalpy at 298.15 K (Hartree): -403.105344
Free energy at 298.15 K (Hartree): -403.1467
Heat capacity at 298.15 K (cal/mol K): 32.536
Atomization energy at 0 K (kcal/mol): -1904.8945583051
Atomization energy at 298.15 K (kcal/mol): -1917.522549421
Atomization enthalpy at 298.15 K (kcal/mol): -1928.783825935
Atomization free energy at 298.15 K (kcal/mol): -1768.856882195