Molecule SMILES: OC12CCC(C1)OC2=N
Rotational constants A, B, C (GHz): 2.46109, 1.93664, 1.49564
Dipole moment mu (Debye): 2.6015
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 939.8305
Zero-point vibrational energy (Hartree): 0.15043
Internal energy at 0 K (Hartree): -439.118675
Internal energy at 298.15 K (Hartree): -439.111524
Enthalpy at 298.15 K (Hartree): -439.11058
Free energy at 298.15 K (Hartree): -439.149795
Heat capacity at 298.15 K (cal/mol K): 29.591
Atomization energy at 0 K (kcal/mol): -1771.1861956031
Atomization energy at 298.15 K (kcal/mol): -1782.6965931901
Atomization enthalpy at 298.15 K (kcal/mol): -1792.772505203
Atomization free energy at 298.15 K (kcal/mol): -1647.580727801