Molecule SMILES: O=CN1C2CC1CC2
Rotational constants A, B, C (GHz): 3.87939, 1.82797, 1.75117
Dipole moment mu (Debye): 3.8059
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 824.4635
Zero-point vibrational energy (Hartree): 0.144798
Internal energy at 0 K (Hartree): -363.866902
Internal energy at 298.15 K (Hartree): -363.860365
Enthalpy at 298.15 K (Hartree): -363.85942
Free energy at 298.15 K (Hartree): -363.897659
Heat capacity at 298.15 K (cal/mol K): 25.509
Atomization energy at 0 K (kcal/mol): -1653.720275857
Atomization energy at 298.15 K (kcal/mol): -1664.727411226
Atomization enthalpy at 298.15 K (kcal/mol): -1674.210327234
Atomization free energy at 298.15 K (kcal/mol): -1539.270164365