Molecule SMILES: CC12CN1CC1(CO1)C2
Rotational constants A, B, C (GHz): 3.55197, 1.29903, 1.18072
Dipole moment mu (Debye): 1.6803
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1126.4734
Zero-point vibrational energy (Hartree): 0.171183
Internal energy at 0 K (Hartree): -403.11804
Internal energy at 298.15 K (Hartree): -403.109973
Enthalpy at 298.15 K (Hartree): -403.109028
Free energy at 298.15 K (Hartree): -403.150217
Heat capacity at 298.15 K (cal/mol K): 32.215
Atomization energy at 0 K (kcal/mol): -1907.120960237
Atomization energy at 298.15 K (kcal/mol): -1919.8342925771
Atomization enthalpy at 298.15 K (kcal/mol): -1931.095569091
Atomization free energy at 298.15 K (kcal/mol): -1771.063831348