Molecule SMILES: O=CCN1C2CC1C=C2
Rotational constants A, B, C (GHz): 4.37297, 0.99324, 0.96648
Dipole moment mu (Debye): 3.0396
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1255.0536
Zero-point vibrational energy (Hartree): 0.147079
Internal energy at 0 K (Hartree): -401.88673
Internal energy at 298.15 K (Hartree): -401.878958
Enthalpy at 298.15 K (Hartree): -401.878014
Free energy at 298.15 K (Hartree): -401.919838
Heat capacity at 298.15 K (cal/mol K): 29.861
Atomization energy at 0 K (kcal/mol): -1762.314473361
Atomization energy at 298.15 K (kcal/mol): -1773.435815368
Atomization enthalpy at 298.15 K (kcal/mol): -1783.511727381
Atomization free energy at 298.15 K (kcal/mol): -1640.2125171231