Molecule SMILES: CC12OC3(CNC13)C=C2
Rotational constants A, B, C (GHz): 3.27629, 1.61047, 1.4685
Dipole moment mu (Debye): 1.6405
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 966.1721
Zero-point vibrational energy (Hartree): 0.146784
Internal energy at 0 K (Hartree): -401.792799
Internal energy at 298.15 K (Hartree): -401.785383
Enthalpy at 298.15 K (Hartree): -401.784439
Free energy at 298.15 K (Hartree): -401.82395
Heat capacity at 298.15 K (cal/mol K): 30.825
Atomization energy at 0 K (kcal/mol): -1703.3719254821
Atomization energy at 298.15 K (kcal/mol): -1714.716660693
Atomization enthalpy at 298.15 K (kcal/mol): -1724.792572706
Atomization free energy at 298.15 K (kcal/mol): -1580.041934131