Molecule SMILES: CC12CN1C1(C)CC21O
Rotational constants A, B, C (GHz): 2.27242, 1.71915, 1.37009
Dipole moment mu (Debye): 2.3234
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1062.5653
Zero-point vibrational energy (Hartree): 0.168485
Internal energy at 0 K (Hartree): -403.069224
Internal energy at 298.15 K (Hartree): -403.060098
Enthalpy at 298.15 K (Hartree): -403.059154
Free energy at 298.15 K (Hartree): -403.102209
Heat capacity at 298.15 K (cal/mol K): 35.671
Atomization energy at 0 K (kcal/mol): -1876.4884808931
Atomization energy at 298.15 K (kcal/mol): -1888.537281202
Atomization enthalpy at 298.15 K (kcal/mol): -1899.799185225
Atomization free energy at 298.15 K (kcal/mol): -1740.9383792761