Molecule SMILES: OC12CC3C1N3CC2
Rotational constants A, B, C (GHz): 3.4478, 2.43279, 1.94081
Dipole moment mu (Debye): 2.1536
Isotropic polarizability alpha (Bohr^3): 66.25
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 747.9933
Zero-point vibrational energy (Hartree): 0.143993
Internal energy at 0 K (Hartree): -363.822919
Internal energy at 298.15 K (Hartree): -363.8165
Enthalpy at 298.15 K (Hartree): -363.815556
Free energy at 298.15 K (Hartree): -363.852948
Heat capacity at 298.15 K (cal/mol K): 26.404
Atomization energy at 0 K (kcal/mol): -1626.1205475101
Atomization energy at 298.15 K (kcal/mol): -1637.201728941
Atomization enthalpy at 298.15 K (kcal/mol): -1646.685272458
Atomization free energy at 298.15 K (kcal/mol): -1511.213609466