Molecule SMILES: OCCC1C=CC2NC12
Rotational constants A, B, C (GHz): 3.94057, 0.91271, 0.81609
Dipole moment mu (Debye): 1.9617
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1432.7105
Zero-point vibrational energy (Hartree): 0.172044
Internal energy at 0 K (Hartree): -403.11754
Internal energy at 298.15 K (Hartree): -403.108894
Enthalpy at 298.15 K (Hartree): -403.10795
Free energy at 298.15 K (Hartree): -403.151436
Heat capacity at 298.15 K (cal/mol K): 32.668
Atomization energy at 0 K (kcal/mol): -1906.8072057371
Atomization energy at 298.15 K (kcal/mol): -1919.1572103661
Atomization enthalpy at 298.15 K (kcal/mol): -1930.419114389
Atomization free energy at 298.15 K (kcal/mol): -1771.8287648191