Molecule SMILES: O=CC12CC3C1C1C2N31
Rotational constants A, B, C (GHz): 3.92253, 1.53198, 1.36036
Dipole moment mu (Debye): 2.1411
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 936.6826
Zero-point vibrational energy (Hartree): 0.125083
Internal energy at 0 K (Hartree): -400.664466
Internal energy at 298.15 K (Hartree): -400.657887
Enthalpy at 298.15 K (Hartree): -400.656943
Free energy at 298.15 K (Hartree): -400.695622
Heat capacity at 298.15 K (cal/mol K): 26.118
Atomization energy at 0 K (kcal/mol): -1623.1844328991
Atomization energy at 298.15 K (kcal/mol): -1633.2772876551
Atomization enthalpy at 298.15 K (kcal/mol): -1642.167207658
Atomization free energy at 298.15 K (kcal/mol): -1513.228540865