Molecule SMILES: CCCOc1ncon1
Rotational constants A, B, C (GHz): 6.61838, 0.73431, 0.66922
Dipole moment mu (Debye): 0.7075
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1648.9284
Zero-point vibrational energy (Hartree): 0.136107
Internal energy at 0 K (Hartree): -455.145567
Internal energy at 298.15 K (Hartree): -455.137015
Enthalpy at 298.15 K (Hartree): -455.136071
Free energy at 298.15 K (Hartree): -455.179972
Heat capacity at 298.15 K (cal/mol K): 29.98
Atomization energy at 0 K (kcal/mol): -1639.4569962871
Atomization energy at 298.15 K (kcal/mol): -1649.1990735121
Atomization enthalpy at 298.15 K (kcal/mol): -1658.6819895201
Atomization free energy at 298.15 K (kcal/mol): -1524.2902695171