Molecule SMILES: OC1CC2C3N2CC3=C1
Rotational constants A, B, C (GHz): 3.75024, 1.43829, 1.22101
Dipole moment mu (Debye): 1.6077
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1027.151
Zero-point vibrational energy (Hartree): 0.149077
Internal energy at 0 K (Hartree): -401.852875
Internal energy at 298.15 K (Hartree): -401.845719
Enthalpy at 298.15 K (Hartree): -401.844775
Free energy at 298.15 K (Hartree): -401.884007
Heat capacity at 298.15 K (cal/mol K): 29.484
Atomization energy at 0 K (kcal/mol): -1741.070156166
Atomization energy at 298.15 K (kcal/mol): -1752.578043717
Atomization enthalpy at 298.15 K (kcal/mol): -1762.65395573
Atomization free energy at 298.15 K (kcal/mol): -1617.7282421441