Molecule SMILES: CN=C1C2(CCC2)CO1
Rotational constants A, B, C (GHz): 3.18338, 1.15433, 0.99091
Dipole moment mu (Debye): 2.0226
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1287.9245
Zero-point vibrational energy (Hartree): 0.170838
Internal energy at 0 K (Hartree): -403.133817
Internal energy at 298.15 K (Hartree): -403.124753
Enthalpy at 298.15 K (Hartree): -403.123809
Free energy at 298.15 K (Hartree): -403.168389
Heat capacity at 298.15 K (cal/mol K): 32.746
Atomization energy at 0 K (kcal/mol): -1917.02116973
Atomization energy at 298.15 K (kcal/mol): -1929.108875597
Atomization enthalpy at 298.15 K (kcal/mol): -1940.37077962
Atomization free energy at 298.15 K (kcal/mol): -1782.466924896