Molecule SMILES: CN=C1CC2(C)CC2O1
Rotational constants A, B, C (GHz): 4.12208, 1.08747, 0.96876
Dipole moment mu (Debye): 2.5791
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1297.0833
Zero-point vibrational energy (Hartree): 0.170361
Internal energy at 0 K (Hartree): -403.157603
Internal energy at 298.15 K (Hartree): -403.14862
Enthalpy at 298.15 K (Hartree): -403.147676
Free energy at 298.15 K (Hartree): -403.191521
Heat capacity at 298.15 K (cal/mol K): 33.617
Atomization energy at 0 K (kcal/mol): -1931.947098804
Atomization energy at 298.15 K (kcal/mol): -1944.0856329001
Atomization enthalpy at 298.15 K (kcal/mol): -1955.347536923
Atomization free energy at 298.15 K (kcal/mol): -1796.9824630841