Molecule SMILES: O=C1CN2C3CC3C12
Rotational constants A, B, C (GHz): 4.16766, 2.03999, 1.81274
Dipole moment mu (Debye): 2.2424
Isotropic polarizability alpha (Bohr^3): 63.98
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 757.2472
Zero-point vibrational energy (Hartree): 0.119473
Internal energy at 0 K (Hartree): -362.59907
Internal energy at 298.15 K (Hartree): -362.592939
Enthalpy at 298.15 K (Hartree): -362.591995
Free energy at 298.15 K (Hartree): -362.629246
Heat capacity at 298.15 K (cal/mol K): 24.417
Atomization energy at 0 K (kcal/mol): -1485.995905283
Atomization energy at 298.15 K (kcal/mol): -1495.480703818
Atomization enthalpy at 298.15 K (kcal/mol): -1503.778255325
Atomization free energy at 298.15 K (kcal/mol): -1384.552172834