Molecule SMILES: CC12CN=C3OCC1C23
Rotational constants A, B, C (GHz): 3.25581, 1.75579, 1.36839
Dipole moment mu (Debye): 3.4597
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 962.7941
Zero-point vibrational energy (Hartree): 0.148962
Internal energy at 0 K (Hartree): -401.893066
Internal energy at 298.15 K (Hartree): -401.885979
Enthalpy at 298.15 K (Hartree): -401.885035
Free energy at 298.15 K (Hartree): -401.924094
Heat capacity at 298.15 K (cal/mol K): 28.883
Atomization energy at 0 K (kcal/mol): -1766.290370385
Atomization energy at 298.15 K (kcal/mol): -1777.8415560571
Atomization enthalpy at 298.15 K (kcal/mol): -1787.91746807
Atomization free energy at 298.15 K (kcal/mol): -1642.883195427