Molecule SMILES: O=CC12C3CC1C1C3N21
Rotational constants A, B, C (GHz): 3.37236, 1.7054, 1.47642
Dipole moment mu (Debye): 2.6306
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 902.6377
Zero-point vibrational energy (Hartree): 0.125063
Internal energy at 0 K (Hartree): -400.668801
Internal energy at 298.15 K (Hartree): -400.662005
Enthalpy at 298.15 K (Hartree): -400.661061
Free energy at 298.15 K (Hartree): -400.701144
Heat capacity at 298.15 K (cal/mol K): 26.118
Atomization energy at 0 K (kcal/mol): -1625.904684414
Atomization energy at 298.15 K (kcal/mol): -1635.8613697171
Atomization enthalpy at 298.15 K (kcal/mol): -1644.75128972
Atomization free energy at 298.15 K (kcal/mol): -1516.6936455631