Molecule SMILES: OCC1C2C3C4C2C1N34
Rotational constants A, B, C (GHz): 4.63339, 1.24728, 1.19659
Dipole moment mu (Debye): 3.1093
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1064.2329
Zero-point vibrational energy (Hartree): 0.149118
Internal energy at 0 K (Hartree): -401.845495
Internal energy at 298.15 K (Hartree): -401.838453
Enthalpy at 298.15 K (Hartree): -401.837509
Free energy at 298.15 K (Hartree): -401.877045
Heat capacity at 298.15 K (cal/mol K): 28.199
Atomization energy at 0 K (kcal/mol): -1736.4391397461
Atomization energy at 298.15 K (kcal/mol): -1748.0185633231
Atomization enthalpy at 298.15 K (kcal/mol): -1758.094475336
Atomization free energy at 298.15 K (kcal/mol): -1613.359524486