Molecule SMILES: CC12C=CC3N1CC23O
Rotational constants A, B, C (GHz): 2.17871, 2.05238, 1.74322
Dipole moment mu (Debye): 1.5383
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 917.87
Zero-point vibrational energy (Hartree): 0.147413
Internal energy at 0 K (Hartree): -401.874075
Internal energy at 298.15 K (Hartree): -401.866368
Enthalpy at 298.15 K (Hartree): -401.865424
Free energy at 298.15 K (Hartree): -401.905611
Heat capacity at 298.15 K (cal/mol K): 31.183
Atomization energy at 0 K (kcal/mol): -1754.373346966
Atomization energy at 298.15 K (kcal/mol): -1765.5354770581
Atomization enthalpy at 298.15 K (kcal/mol): -1775.611389071
Atomization free energy at 298.15 K (kcal/mol): -1631.2849465801