Molecule SMILES: CCN=C1OC2(C)CC12
Rotational constants A, B, C (GHz): 4.32271, 0.8986, 0.83947
Dipole moment mu (Debye): 2.5017
Isotropic polarizability alpha (Bohr^3): 84.69
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1481.9253
Zero-point vibrational energy (Hartree): 0.169408
Internal energy at 0 K (Hartree): -403.129331
Internal energy at 298.15 K (Hartree): -403.120029
Enthalpy at 298.15 K (Hartree): -403.119084
Free energy at 298.15 K (Hartree): -403.164165
Heat capacity at 298.15 K (cal/mol K): 34.391
Atomization energy at 0 K (kcal/mol): -1914.206164356
Atomization energy at 298.15 K (kcal/mol): -1926.144523081
Atomization enthalpy at 298.15 K (kcal/mol): -1937.405799595
Atomization free energy at 298.15 K (kcal/mol): -1779.81632688