Molecule SMILES: CC12CC=C3CN1C23
Rotational constants A, B, C (GHz): 3.74501, 2.47251, 1.81039
Dipole moment mu (Debye): 0.9254
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.1726
Electronic spatial extent r2 (Bohr^2): 768.9289
Zero-point vibrational energy (Hartree): 0.142395
Internal energy at 0 K (Hartree): -326.607693
Internal energy at 298.15 K (Hartree): -326.601068
Enthalpy at 298.15 K (Hartree): -326.600124
Free energy at 298.15 K (Hartree): -326.637834
Heat capacity at 298.15 K (cal/mol K): 26.908
Atomization energy at 0 K (kcal/mol): -1627.740148239
Atomization energy at 298.15 K (kcal/mol): -1638.6926903251
Atomization enthalpy at 298.15 K (kcal/mol): -1648.176233842
Atomization free energy at 298.15 K (kcal/mol): -1513.1595148751