Molecule SMILES: OC12CCC1OC2=N
Rotational constants A, B, C (GHz): 3.10661, 2.2873, 1.69465
Dipole moment mu (Debye): 1.7006
Isotropic polarizability alpha (Bohr^3): 62.31
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 793.2464
Zero-point vibrational energy (Hartree): 0.118977
Internal energy at 0 K (Hartree): -399.78005
Internal energy at 298.15 K (Hartree): -399.772985
Enthalpy at 298.15 K (Hartree): -399.772041
Free energy at 298.15 K (Hartree): -399.811219
Heat capacity at 298.15 K (cal/mol K): 26.811
Atomization energy at 0 K (kcal/mol): -1462.8866313401
Atomization energy at 298.15 K (kcal/mol): -1471.7847089601
Atomization enthalpy at 298.15 K (kcal/mol): -1480.082260467
Atomization free energy at 298.15 K (kcal/mol): -1361.809991656