Molecule SMILES: CC1(O)C2C3CCN2C13
Rotational constants A, B, C (GHz): 3.72613, 1.46155, 1.21773
Dipole moment mu (Debye): 2.3649
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0899
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1068.0756
Zero-point vibrational energy (Hartree): 0.172468
Internal energy at 0 K (Hartree): -403.096937
Internal energy at 298.15 K (Hartree): -403.089438
Enthalpy at 298.15 K (Hartree): -403.088494
Free energy at 298.15 K (Hartree): -403.128341
Heat capacity at 298.15 K (cal/mol K): 31.119
Atomization energy at 0 K (kcal/mol): -1893.8786378101
Atomization energy at 298.15 K (kcal/mol): -1906.948395262
Atomization enthalpy at 298.15 K (kcal/mol): -1918.210299285
Atomization free energy at 298.15 K (kcal/mol): -1757.336444464