Molecule SMILES: OCC1C2NC1C21CN1
Rotational constants A, B, C (GHz): 4.07841, 1.02744, 0.95169
Dipole moment mu (Debye): 2.053
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1276.0054
Zero-point vibrational energy (Hartree): 0.16044
Internal energy at 0 K (Hartree): -419.085928
Internal energy at 298.15 K (Hartree): -419.077735
Enthalpy at 298.15 K (Hartree): -419.076791
Free energy at 298.15 K (Hartree): -419.118856
Heat capacity at 298.15 K (cal/mol K): 31.678
Atomization energy at 0 K (kcal/mol): -1738.3662198851
Atomization energy at 298.15 K (kcal/mol): -1750.1113058381
Atomization enthalpy at 298.15 K (kcal/mol): -1760.780213856
Atomization free energy at 298.15 K (kcal/mol): -1609.157724222