Molecule SMILES: O=CC12C3C4CC(C14)N23
Rotational constants A, B, C (GHz): 4.98151, 1.30765, 1.30199
Dipole moment mu (Debye): 4.3194
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 990.3125
Zero-point vibrational energy (Hartree): 0.124976
Internal energy at 0 K (Hartree): -400.6654
Internal energy at 298.15 K (Hartree): -400.658709
Enthalpy at 298.15 K (Hartree): -400.657765
Free energy at 298.15 K (Hartree): -400.696771
Heat capacity at 298.15 K (cal/mol K): 26.136
Atomization energy at 0 K (kcal/mol): -1623.770526305
Atomization energy at 298.15 K (kcal/mol): -1633.7931000531
Atomization enthalpy at 298.15 K (kcal/mol): -1642.683020056
Atomization free energy at 298.15 K (kcal/mol): -1513.9495487061