Molecule SMILES: O=C1CN2CC3CC3C12
Rotational constants A, B, C (GHz): 3.05972, 1.63908, 1.31713
Dipole moment mu (Debye): 2.7055
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 988.982
Zero-point vibrational energy (Hartree): 0.149458
Internal energy at 0 K (Hartree): -401.932591
Internal energy at 298.15 K (Hartree): -401.925534
Enthalpy at 298.15 K (Hartree): -401.92459
Free energy at 298.15 K (Hartree): -401.964076
Heat capacity at 298.15 K (cal/mol K): 28.362
Atomization energy at 0 K (kcal/mol): -1791.09266361
Atomization energy at 298.15 K (kcal/mol): -1802.6626745521
Atomization enthalpy at 298.15 K (kcal/mol): -1812.738586565
Atomization free energy at 298.15 K (kcal/mol): -1667.972260265