Molecule SMILES: O=CC12CN1C1CC1C2
Rotational constants A, B, C (GHz): 3.63722, 1.36016, 1.16343
Dipole moment mu (Debye): 2.95
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1072.5318
Zero-point vibrational energy (Hartree): 0.14856
Internal energy at 0 K (Hartree): -401.920337
Internal energy at 298.15 K (Hartree): -401.91295
Enthalpy at 298.15 K (Hartree): -401.912006
Free energy at 298.15 K (Hartree): -401.952122
Heat capacity at 298.15 K (cal/mol K): 29.416
Atomization energy at 0 K (kcal/mol): -1783.403168324
Atomization energy at 298.15 K (kcal/mol): -1794.766101296
Atomization enthalpy at 298.15 K (kcal/mol): -1804.842013309
Atomization free energy at 298.15 K (kcal/mol): -1660.471017679