Molecule SMILES: CCOCc1cnno1
Rotational constants A, B, C (GHz): 5.9272, 0.73765, 0.6642
Dipole moment mu (Debye): 4.7483
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1642.623
Zero-point vibrational energy (Hartree): 0.134172
Internal energy at 0 K (Hartree): -455.11494
Internal energy at 298.15 K (Hartree): -455.10595
Enthalpy at 298.15 K (Hartree): -455.105006
Free energy at 298.15 K (Hartree): -455.150352
Heat capacity at 298.15 K (cal/mol K): 30.893
Atomization energy at 0 K (kcal/mol): -1620.2382781441
Atomization energy at 298.15 K (kcal/mol): -1629.705506427
Atomization enthalpy at 298.15 K (kcal/mol): -1639.188422435
Atomization free energy at 298.15 K (kcal/mol): -1505.7034529371