Molecule SMILES: CCC12OCC1OC2=N
Rotational constants A, B, C (GHz): 2.30203, 1.73557, 1.22347
Dipole moment mu (Debye): 2.8043
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1070.9521
Zero-point vibrational energy (Hartree): 0.14724
Internal energy at 0 K (Hartree): -439.061417
Internal energy at 298.15 K (Hartree): -439.053079
Enthalpy at 298.15 K (Hartree): -439.052134
Free energy at 298.15 K (Hartree): -439.09447
Heat capacity at 298.15 K (cal/mol K): 31.189
Atomization energy at 0 K (kcal/mol): -1735.2562852811
Atomization energy at 298.15 K (kcal/mol): -1746.0218296851
Atomization enthalpy at 298.15 K (kcal/mol): -1756.0971141891
Atomization free energy at 298.15 K (kcal/mol): -1612.863792376