Molecule SMILES: CC1OCC2(CN2)C=C1
Rotational constants A, B, C (GHz): 3.81965, 1.16294, 1.02158
Dipole moment mu (Debye): 1.6333
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1234.5557
Zero-point vibrational energy (Hartree): 0.171877
Internal energy at 0 K (Hartree): -403.129056
Internal energy at 298.15 K (Hartree): -403.120797
Enthalpy at 298.15 K (Hartree): -403.119853
Free energy at 298.15 K (Hartree): -403.161774
Heat capacity at 298.15 K (cal/mol K): 32.482
Atomization energy at 0 K (kcal/mol): -1914.0335993811
Atomization energy at 298.15 K (kcal/mol): -1926.626449993
Atomization enthalpy at 298.15 K (kcal/mol): -1937.888354016
Atomization free energy at 298.15 K (kcal/mol): -1778.315952861