Molecule SMILES: O=C1CC2CC1C21CN1
Rotational constants A, B, C (GHz): 2.95049, 1.52843, 1.36738
Dipole moment mu (Debye): 4.2361
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1005.0266
Zero-point vibrational energy (Hartree): 0.149517
Internal energy at 0 K (Hartree): -401.924364
Internal energy at 298.15 K (Hartree): -401.917243
Enthalpy at 298.15 K (Hartree): -401.916299
Free energy at 298.15 K (Hartree): -401.955763
Heat capacity at 298.15 K (cal/mol K): 28.957
Atomization energy at 0 K (kcal/mol): -1785.9301470671
Atomization energy at 298.15 K (kcal/mol): -1797.459997433
Atomization enthalpy at 298.15 K (kcal/mol): -1807.535909446
Atomization free energy at 298.15 K (kcal/mol): -1662.755777948