Molecule SMILES: CCC12C3CN=C1OC23
Rotational constants A, B, C (GHz): 3.00897, 1.48451, 1.33904
Dipole moment mu (Debye): 3.8736
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.16
Electronic spatial extent r2 (Bohr^2): 1042.419
Zero-point vibrational energy (Hartree): 0.145944
Internal energy at 0 K (Hartree): -401.814318
Internal energy at 298.15 K (Hartree): -401.80629
Enthalpy at 298.15 K (Hartree): -401.805346
Free energy at 298.15 K (Hartree): -401.847072
Heat capacity at 298.15 K (cal/mol K): 30.814
Atomization energy at 0 K (kcal/mol): -1716.8752916531
Atomization energy at 298.15 K (kcal/mol): -1727.8359913561
Atomization enthalpy at 298.15 K (kcal/mol): -1737.911903369
Atomization free energy at 298.15 K (kcal/mol): -1594.5511972291