Molecule SMILES: O=CC1C2CC1C21CN1
Rotational constants A, B, C (GHz): 4.16539, 1.07246, 0.95781
Dipole moment mu (Debye): 2.501
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1231.3069
Zero-point vibrational energy (Hartree): 0.147986
Internal energy at 0 K (Hartree): -401.864732
Internal energy at 298.15 K (Hartree): -401.857015
Enthalpy at 298.15 K (Hartree): -401.856071
Free energy at 298.15 K (Hartree): -401.897216
Heat capacity at 298.15 K (cal/mol K): 29.909
Atomization energy at 0 K (kcal/mol): -1748.5105303791
Atomization energy at 298.15 K (kcal/mol): -1759.6663853811
Atomization enthalpy at 298.15 K (kcal/mol): -1769.742297394
Atomization free energy at 298.15 K (kcal/mol): -1626.017008525