Molecule SMILES: CN=C1CCC2CC2O1
Rotational constants A, B, C (GHz): 3.26973, 1.28189, 1.00732
Dipole moment mu (Debye): 2.8448
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1226.5034
Zero-point vibrational energy (Hartree): 0.171873
Internal energy at 0 K (Hartree): -403.150216
Internal energy at 298.15 K (Hartree): -403.141675
Enthalpy at 298.15 K (Hartree): -403.140731
Free energy at 298.15 K (Hartree): -403.184121
Heat capacity at 298.15 K (cal/mol K): 32.183
Atomization energy at 0 K (kcal/mol): -1927.311689821
Atomization energy at 298.15 K (kcal/mol): -1939.7275828951
Atomization enthalpy at 298.15 K (kcal/mol): -1950.989486918
Atomization free energy at 298.15 K (kcal/mol): -1792.338896484