Molecule SMILES: OCCC1=CCC2NC12
Rotational constants A, B, C (GHz): 4.03191, 0.86295, 0.78093
Dipole moment mu (Debye): 2.7936
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1495.7824
Zero-point vibrational energy (Hartree): 0.171884
Internal energy at 0 K (Hartree): -403.124341
Internal energy at 298.15 K (Hartree): -403.115578
Enthalpy at 298.15 K (Hartree): -403.114634
Free energy at 298.15 K (Hartree): -403.158494
Heat capacity at 298.15 K (cal/mol K): 32.868
Atomization energy at 0 K (kcal/mol): -1911.0748944461
Atomization energy at 298.15 K (kcal/mol): -1923.3514805221
Atomization enthalpy at 298.15 K (kcal/mol): -1934.613384545
Atomization free energy at 298.15 K (kcal/mol): -1776.2577233411