Molecule SMILES: CC(=N)OC12CC(C1)C2
Rotational constants A, B, C (GHz): 3.89041, 1.11472, 1.01481
Dipole moment mu (Debye): 1.223
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1257.1633
Zero-point vibrational energy (Hartree): 0.171165
Internal energy at 0 K (Hartree): -403.114184
Internal energy at 298.15 K (Hartree): -403.105726
Enthalpy at 298.15 K (Hartree): -403.104782
Free energy at 298.15 K (Hartree): -403.147736
Heat capacity at 298.15 K (cal/mol K): 32.423
Atomization energy at 0 K (kcal/mol): -1904.701285533
Atomization energy at 298.15 K (kcal/mol): -1917.169261854
Atomization enthalpy at 298.15 K (kcal/mol): -1928.431165877
Atomization free energy at 298.15 K (kcal/mol): -1769.506981519