Molecule SMILES: O=C1N2CC2CC11CC1
Rotational constants A, B, C (GHz): 2.85451, 1.70106, 1.27916
Dipole moment mu (Debye): 4.0559
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1011.6649
Zero-point vibrational energy (Hartree): 0.149139
Internal energy at 0 K (Hartree): -401.948014
Internal energy at 298.15 K (Hartree): -401.940547
Enthalpy at 298.15 K (Hartree): -401.939603
Free energy at 298.15 K (Hartree): -401.980135
Heat capacity at 298.15 K (cal/mol K): 29.409
Atomization energy at 0 K (kcal/mol): -1800.770734917
Atomization energy at 298.15 K (kcal/mol): -1812.083467169
Atomization enthalpy at 298.15 K (kcal/mol): -1822.159379182
Atomization free energy at 298.15 K (kcal/mol): -1678.0494272961