Molecule SMILES: OCC1CCOC=N1
Rotational constants A, B, C (GHz): 4.56093, 1.44481, 1.16025
Dipole moment mu (Debye): 3.0475
Isotropic polarizability alpha (Bohr^3): 65.43
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1008.172
Zero-point vibrational energy (Hartree): 0.144515
Internal energy at 0 K (Hartree): -401.011047
Internal energy at 298.15 K (Hartree): -401.003727
Enthalpy at 298.15 K (Hartree): -401.002783
Free energy at 298.15 K (Hartree): -401.042811
Heat capacity at 298.15 K (cal/mol K): 27.446
Atomization energy at 0 K (kcal/mol): -1607.4967078991
Atomization energy at 298.15 K (kcal/mol): -1618.011876212
Atomization enthalpy at 298.15 K (kcal/mol): -1627.495419729
Atomization free energy at 298.15 K (kcal/mol): -1493.422474298