Molecule SMILES: O=CN1CC2CC2C1
Rotational constants A, B, C (GHz): 4.64253, 1.56246, 1.38937
Dipole moment mu (Debye): 4.1023
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 917.9552
Zero-point vibrational energy (Hartree): 0.144684
Internal energy at 0 K (Hartree): -363.886984
Internal energy at 298.15 K (Hartree): -363.880078
Enthalpy at 298.15 K (Hartree): -363.879134
Free energy at 298.15 K (Hartree): -363.918425
Heat capacity at 298.15 K (cal/mol K): 26.25
Atomization energy at 0 K (kcal/mol): -1666.321911595
Atomization energy at 298.15 K (kcal/mol): -1677.097496143
Atomization enthalpy at 298.15 K (kcal/mol): -1686.58103966
Atomization free energy at 298.15 K (kcal/mol): -1552.301016259