Molecule SMILES: CC1C2OC(=N)C12C
Rotational constants A, B, C (GHz): 2.60982, 2.18753, 1.67808
Dipole moment mu (Debye): 2.5951
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 872.4609
Zero-point vibrational energy (Hartree): 0.141272
Internal energy at 0 K (Hartree): -363.843446
Internal energy at 298.15 K (Hartree): -363.835494
Enthalpy at 298.15 K (Hartree): -363.83455
Free energy at 298.15 K (Hartree): -363.875428
Heat capacity at 298.15 K (cal/mol K): 29.648
Atomization energy at 0 K (kcal/mol): -1639.001424753
Atomization energy at 298.15 K (kcal/mol): -1649.120634887
Atomization enthalpy at 298.15 K (kcal/mol): -1658.604178404
Atomization free energy at 298.15 K (kcal/mol): -1525.320011786