Molecule SMILES: C1C2NC11C=CCOC21
Rotational constants A, B, C (GHz): 3.2515, 1.74862, 1.40492
Dipole moment mu (Debye): 1.7167
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 947.2713
Zero-point vibrational energy (Hartree): 0.150466
Internal energy at 0 K (Hartree): -401.865085
Internal energy at 298.15 K (Hartree): -401.858495
Enthalpy at 298.15 K (Hartree): -401.857551
Free energy at 298.15 K (Hartree): -401.895756
Heat capacity at 298.15 K (cal/mol K): 27.58
Atomization energy at 0 K (kcal/mol): -1748.7320410561
Atomization energy at 298.15 K (kcal/mol): -1760.5950987011
Atomization enthalpy at 298.15 K (kcal/mol): -1770.671010714
Atomization free energy at 298.15 K (kcal/mol): -1625.100845385