Molecule SMILES: CC1CC2(O)C1OC2=N
Rotational constants A, B, C (GHz): 2.63069, 1.53811, 1.19856
Dipole moment mu (Debye): 1.8114
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1082.8137
Zero-point vibrational energy (Hartree): 0.146931
Internal energy at 0 K (Hartree): -439.071476
Internal energy at 298.15 K (Hartree): -439.062935
Enthalpy at 298.15 K (Hartree): -439.061991
Free energy at 298.15 K (Hartree): -439.104517
Heat capacity at 298.15 K (cal/mol K): 32.402
Atomization energy at 0 K (kcal/mol): -1741.5683983121
Atomization energy at 298.15 K (kcal/mol): -1752.206558389
Atomization enthalpy at 298.15 K (kcal/mol): -1762.282470402
Atomization free energy at 298.15 K (kcal/mol): -1619.168375299