Molecule SMILES: CN=C1CCC2(O1)CC2
Rotational constants A, B, C (GHz): 3.2103, 1.19755, 0.96699
Dipole moment mu (Debye): 2.5849
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1281.8123
Zero-point vibrational energy (Hartree): 0.170729
Internal energy at 0 K (Hartree): -403.157789
Internal energy at 298.15 K (Hartree): -403.148878
Enthalpy at 298.15 K (Hartree): -403.147934
Free energy at 298.15 K (Hartree): -403.192512
Heat capacity at 298.15 K (cal/mol K): 33.093
Atomization energy at 0 K (kcal/mol): -1932.063815478
Atomization energy at 298.15 K (kcal/mol): -1944.2475302221
Atomization enthalpy at 298.15 K (kcal/mol): -1955.509434245
Atomization free energy at 298.15 K (kcal/mol): -1797.6043245031