Molecule SMILES: OCC1=NC2CCC2O1
Rotational constants A, B, C (GHz): 3.91351, 1.15779, 1.01535
Dipole moment mu (Debye): 3.1868
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1197.7977
Zero-point vibrational energy (Hartree): 0.148761
Internal energy at 0 K (Hartree): -439.090378
Internal energy at 298.15 K (Hartree): -439.082327
Enthalpy at 298.15 K (Hartree): -439.081382
Free energy at 298.15 K (Hartree): -439.123628
Heat capacity at 298.15 K (cal/mol K): 29.985
Atomization energy at 0 K (kcal/mol): -1753.42957343
Atomization energy at 298.15 K (kcal/mol): -1764.3752129171
Atomization enthalpy at 298.15 K (kcal/mol): -1774.450497421
Atomization free energy at 298.15 K (kcal/mol): -1631.160699798