Molecule SMILES: CC1C(=N)OCC11CC1
Rotational constants A, B, C (GHz): 2.71087, 1.4268, 1.17605
Dipole moment mu (Debye): 3.0436
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1133.2664
Zero-point vibrational energy (Hartree): 0.171899
Internal energy at 0 K (Hartree): -403.161327
Internal energy at 298.15 K (Hartree): -403.152827
Enthalpy at 298.15 K (Hartree): -403.151883
Free energy at 298.15 K (Hartree): -403.194433
Heat capacity at 298.15 K (cal/mol K): 32.784
Atomization energy at 0 K (kcal/mol): -1934.2839423201
Atomization energy at 298.15 K (kcal/mol): -1946.725563263
Atomization enthalpy at 298.15 K (kcal/mol): -1957.987467286
Atomization free energy at 298.15 K (kcal/mol): -1798.809769292