Molecule SMILES: CC12CN1C1(CO)CC21
Rotational constants A, B, C (GHz): 3.39808, 1.14803, 1.1166
Dipole moment mu (Debye): 1.7289
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1204.1603
Zero-point vibrational energy (Hartree): 0.169903
Internal energy at 0 K (Hartree): -403.060977
Internal energy at 298.15 K (Hartree): -403.052197
Enthalpy at 298.15 K (Hartree): -403.051253
Free energy at 298.15 K (Hartree): -403.094187
Heat capacity at 298.15 K (cal/mol K): 34.231
Atomization energy at 0 K (kcal/mol): -1871.31341417
Atomization energy at 298.15 K (kcal/mol): -1883.579332593
Atomization enthalpy at 298.15 K (kcal/mol): -1894.841236616
Atomization free energy at 298.15 K (kcal/mol): -1735.904502078