Molecule SMILES: CC1CC2OC(=N)C12C
Rotational constants A, B, C (GHz): 2.0314, 1.61847, 1.55664
Dipole moment mu (Debye): 2.5684
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1057.3142
Zero-point vibrational energy (Hartree): 0.170439
Internal energy at 0 K (Hartree): -403.146609
Internal energy at 298.15 K (Hartree): -403.137758
Enthalpy at 298.15 K (Hartree): -403.136814
Free energy at 298.15 K (Hartree): -403.179908
Heat capacity at 298.15 K (cal/mol K): 33.663
Atomization energy at 0 K (kcal/mol): -1925.0482648581
Atomization energy at 298.15 K (kcal/mol): -1937.2696301421
Atomization enthalpy at 298.15 K (kcal/mol): -1948.531534165
Atomization free energy at 298.15 K (kcal/mol): -1789.695201067