Molecule SMILES: CN=C1CC2C(C)C2O1
Rotational constants A, B, C (GHz): 3.10586, 1.22051, 1.14896
Dipole moment mu (Debye): 2.4785
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1194.6814
Zero-point vibrational energy (Hartree): 0.171013
Internal energy at 0 K (Hartree): -403.154034
Internal energy at 298.15 K (Hartree): -403.145108
Enthalpy at 298.15 K (Hartree): -403.144164
Free energy at 298.15 K (Hartree): -403.188039
Heat capacity at 298.15 K (cal/mol K): 33.039
Atomization energy at 0 K (kcal/mol): -1929.7075191831
Atomization energy at 298.15 K (kcal/mol): -1941.8818212921
Atomization enthalpy at 298.15 K (kcal/mol): -1953.143725315
Atomization free energy at 298.15 K (kcal/mol): -1794.797476746