Molecule SMILES: COC12CC3C1N3CC2
Rotational constants A, B, C (GHz): 3.29594, 1.48855, 1.2924
Dipole moment mu (Debye): 2.0002
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1051.5354
Zero-point vibrational energy (Hartree): 0.172318
Internal energy at 0 K (Hartree): -403.100804
Internal energy at 298.15 K (Hartree): -403.09309
Enthalpy at 298.15 K (Hartree): -403.092146
Free energy at 298.15 K (Hartree): -403.132767
Heat capacity at 298.15 K (cal/mol K): 30.789
Atomization energy at 0 K (kcal/mol): -1896.305215113
Atomization energy at 298.15 K (kcal/mol): -1909.2400581301
Atomization enthalpy at 298.15 K (kcal/mol): -1920.501962153
Atomization free energy at 298.15 K (kcal/mol): -1760.113799298