Molecule SMILES: O=C1CN2C3CC2C13
Rotational constants A, B, C (GHz): 5.15866, 1.96837, 1.70973
Dipole moment mu (Debye): 2.3026
Isotropic polarizability alpha (Bohr^3): 65.06
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 761.5524
Zero-point vibrational energy (Hartree): 0.120908
Internal energy at 0 K (Hartree): -362.615769
Internal energy at 298.15 K (Hartree): -362.61009
Enthalpy at 298.15 K (Hartree): -362.609146
Free energy at 298.15 K (Hartree): -362.645414
Heat capacity at 298.15 K (cal/mol K): 23.093
Atomization energy at 0 K (kcal/mol): -1496.474678074
Atomization energy at 298.15 K (kcal/mol): -1506.243110677
Atomization enthalpy at 298.15 K (kcal/mol): -1514.540662184
Atomization free energy at 298.15 K (kcal/mol): -1394.697738346