Molecule SMILES: CN=C1OC2CC1C2C
Rotational constants A, B, C (GHz): 4.01756, 1.09995, 1.06191
Dipole moment mu (Debye): 2.6758
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1250.8753
Zero-point vibrational energy (Hartree): 0.17169
Internal energy at 0 K (Hartree): -403.13956
Internal energy at 298.15 K (Hartree): -403.131078
Enthalpy at 298.15 K (Hartree): -403.130134
Free energy at 298.15 K (Hartree): -403.172798
Heat capacity at 298.15 K (cal/mol K): 32.278
Atomization energy at 0 K (kcal/mol): -1920.624953917
Atomization energy at 298.15 K (kcal/mol): -1933.077870022
Atomization enthalpy at 298.15 K (kcal/mol): -1944.339774045
Atomization free energy at 298.15 K (kcal/mol): -1785.233612077