Molecule SMILES: O=C1N2CC2C11CC1
Rotational constants A, B, C (GHz): 3.29834, 2.25767, 1.62528
Dipole moment mu (Debye): 4.0395
Isotropic polarizability alpha (Bohr^3): 65.94
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 804.5481
Zero-point vibrational energy (Hartree): 0.119267
Internal energy at 0 K (Hartree): -362.626051
Internal energy at 298.15 K (Hartree): -362.619355
Enthalpy at 298.15 K (Hartree): -362.618411
Free energy at 298.15 K (Hartree): -362.656834
Heat capacity at 298.15 K (cal/mol K): 25.659
Atomization energy at 0 K (kcal/mol): -1502.926725612
Atomization energy at 298.15 K (kcal/mol): -1512.056981562
Atomization enthalpy at 298.15 K (kcal/mol): -1520.354533069
Atomization free energy at 298.15 K (kcal/mol): -1401.863891126