Molecule SMILES: OC1C2N3CCC3C12O
Rotational constants A, B, C (GHz): 2.48944, 1.73386, 1.42836
Dipole moment mu (Debye): 2.3779
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): 0.0516
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 979.9127
Zero-point vibrational energy (Hartree): 0.147367
Internal energy at 0 K (Hartree): -438.991231
Internal energy at 298.15 K (Hartree): -438.983188
Enthalpy at 298.15 K (Hartree): -438.982244
Free energy at 298.15 K (Hartree): -439.023372
Heat capacity at 298.15 K (cal/mol K): 31.626
Atomization energy at 0 K (kcal/mol): -1691.2139386071
Atomization energy at 298.15 K (kcal/mol): -1702.1645981661
Atomization enthalpy at 298.15 K (kcal/mol): -1712.240510179
Atomization free energy at 298.15 K (kcal/mol): -1568.249157494