Molecule SMILES: OC12CC1C(=N)OC2
Rotational constants A, B, C (GHz): 4.19387, 1.78905, 1.52051
Dipole moment mu (Debye): 3.8299
Isotropic polarizability alpha (Bohr^3): 62.8
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 838.3449
Zero-point vibrational energy (Hartree): 0.119738
Internal energy at 0 K (Hartree): -399.798719
Internal energy at 298.15 K (Hartree): -399.791817
Enthalpy at 298.15 K (Hartree): -399.790873
Free energy at 298.15 K (Hartree): -399.829573
Heat capacity at 298.15 K (cal/mol K): 26.693
Atomization energy at 0 K (kcal/mol): -1474.6015968611
Atomization energy at 298.15 K (kcal/mol): -1483.601958448
Atomization enthalpy at 298.15 K (kcal/mol): -1491.899509955
Atomization free energy at 298.15 K (kcal/mol): -1373.3272918421