Molecule SMILES: CC1C2COC(C)=NC12
Rotational constants A, B, C (GHz): 2.70119, 1.44366, 1.32252
Dipole moment mu (Debye): 1.6925
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1098.1234
Zero-point vibrational energy (Hartree): 0.171623
Internal energy at 0 K (Hartree): -403.160418
Internal energy at 298.15 K (Hartree): -403.151629
Enthalpy at 298.15 K (Hartree): -403.150685
Free energy at 298.15 K (Hartree): -403.193863
Heat capacity at 298.15 K (cal/mol K): 32.877
Atomization energy at 0 K (kcal/mol): -1933.7135366391
Atomization energy at 298.15 K (kcal/mol): -1945.9738074811
Atomization enthalpy at 298.15 K (kcal/mol): -1957.235711504
Atomization free energy at 298.15 K (kcal/mol): -1798.4520891621