Molecule SMILES: CC12NC1C=C1COC21
Rotational constants A, B, C (GHz): 3.05195, 1.66191, 1.30091
Dipole moment mu (Debye): 2.2795
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1009.2763
Zero-point vibrational energy (Hartree): 0.148739
Internal energy at 0 K (Hartree): -401.878931
Internal energy at 298.15 K (Hartree): -401.871542
Enthalpy at 298.15 K (Hartree): -401.870598
Free energy at 298.15 K (Hartree): -401.910398
Heat capacity at 298.15 K (cal/mol K): 29.546
Atomization energy at 0 K (kcal/mol): -1757.4205306701
Atomization energy at 298.15 K (kcal/mol): -1768.782208624
Atomization enthalpy at 298.15 K (kcal/mol): -1778.858120637
Atomization free energy at 298.15 K (kcal/mol): -1634.288832163