Molecule SMILES: OCC12CC=C3CN1C23
Rotational constants A, B, C (GHz): 3.25967, 1.4898, 1.27197
Dipole moment mu (Debye): 1.0026
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.1722
Electronic spatial extent r2 (Bohr^2): 1024.1684
Zero-point vibrational energy (Hartree): 0.147899
Internal energy at 0 K (Hartree): -401.817784
Internal energy at 298.15 K (Hartree): -401.810183
Enthalpy at 298.15 K (Hartree): -401.809239
Free energy at 298.15 K (Hartree): -401.849867
Heat capacity at 298.15 K (cal/mol K): 30.145
Atomization energy at 0 K (kcal/mol): -1719.0502378471
Atomization energy at 298.15 K (kcal/mol): -1730.2788838931
Atomization enthalpy at 298.15 K (kcal/mol): -1740.354795906
Atomization free energy at 298.15 K (kcal/mol): -1596.3050848841