Molecule SMILES: CC12OC1CCOC2=N
Rotational constants A, B, C (GHz): 2.30527, 1.93183, 1.23493
Dipole moment mu (Debye): 3.5848
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1036.1505
Zero-point vibrational energy (Hartree): 0.148353
Internal energy at 0 K (Hartree): -439.088318
Internal energy at 298.15 K (Hartree): -439.080263
Enthalpy at 298.15 K (Hartree): -439.079319
Free energy at 298.15 K (Hartree): -439.120855
Heat capacity at 298.15 K (cal/mol K): 30.922
Atomization energy at 0 K (kcal/mol): -1752.1369048901
Atomization energy at 298.15 K (kcal/mol): -1763.0800343411
Atomization enthalpy at 298.15 K (kcal/mol): -1773.155946354
Atomization free energy at 298.15 K (kcal/mol): -1629.4206173411