Molecule SMILES: OC1C2CC2C2NC12
Rotational constants A, B, C (GHz): 2.98806, 2.613, 1.84277
Dipole moment mu (Debye): 2.571
Isotropic polarizability alpha (Bohr^3): 65.78
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 766.2493
Zero-point vibrational energy (Hartree): 0.144977
Internal energy at 0 K (Hartree): -363.822862
Internal energy at 298.15 K (Hartree): -363.81646
Enthalpy at 298.15 K (Hartree): -363.815516
Free energy at 298.15 K (Hartree): -363.853074
Heat capacity at 298.15 K (cal/mol K): 26.422
Atomization energy at 0 K (kcal/mol): -1626.084779497
Atomization energy at 298.15 K (kcal/mol): -1637.176628581
Atomization enthalpy at 298.15 K (kcal/mol): -1646.660172098
Atomization free energy at 298.15 K (kcal/mol): -1511.2926756001