Molecule SMILES: O=C1CC2(CN2)C11CC1
Rotational constants A, B, C (GHz): 2.47091, 1.61979, 1.15813
Dipole moment mu (Debye): 2.4952
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1086.4273
Zero-point vibrational energy (Hartree): 0.147067
Internal energy at 0 K (Hartree): -401.914336
Internal energy at 298.15 K (Hartree): -401.906164
Enthalpy at 298.15 K (Hartree): -401.90522
Free energy at 298.15 K (Hartree): -401.947239
Heat capacity at 298.15 K (cal/mol K): 31.384
Atomization energy at 0 K (kcal/mol): -1779.637486815
Atomization energy at 298.15 K (kcal/mol): -1790.507825222
Atomization enthalpy at 298.15 K (kcal/mol): -1800.583737235
Atomization free energy at 298.15 K (kcal/mol): -1657.406891232