Molecule SMILES: CC1(OC=N)C2CC1C2
Rotational constants A, B, C (GHz): 3.30385, 1.24289, 1.05901
Dipole moment mu (Debye): 3.4776
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1196.3791
Zero-point vibrational energy (Hartree): 0.170968
Internal energy at 0 K (Hartree): -403.09452
Internal energy at 298.15 K (Hartree): -403.08609
Enthalpy at 298.15 K (Hartree): -403.085146
Free energy at 298.15 K (Hartree): -403.127673
Heat capacity at 298.15 K (cal/mol K): 32.622
Atomization energy at 0 K (kcal/mol): -1892.361948557
Atomization energy at 298.15 K (kcal/mol): -1904.84749513
Atomization enthalpy at 298.15 K (kcal/mol): -1916.109399153
Atomization free energy at 298.15 K (kcal/mol): -1756.917268452