Molecule SMILES: O=CC12CC3C1N3C2
Rotational constants A, B, C (GHz): 4.81823, 1.78431, 1.60089
Dipole moment mu (Debye): 2.6219
Isotropic polarizability alpha (Bohr^3): 65.14
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 805.8826
Zero-point vibrational energy (Hartree): 0.119404
Internal energy at 0 K (Hartree): -362.596312
Internal energy at 298.15 K (Hartree): -362.589911
Enthalpy at 298.15 K (Hartree): -362.588967
Free energy at 298.15 K (Hartree): -362.627092
Heat capacity at 298.15 K (cal/mol K): 24.444
Atomization energy at 0 K (kcal/mol): -1484.2652354611
Atomization energy at 298.15 K (kcal/mol): -1493.5806065661
Atomization enthalpy at 298.15 K (kcal/mol): -1501.878158073
Atomization free energy at 298.15 K (kcal/mol): -1383.200518448