Molecule SMILES: c1noc(=O)n1CCO
Rotational constants A, B, C (GHz): 3.00838, 1.2848, 0.96135
Dipole moment mu (Debye): 5.8809
Isotropic polarizability alpha (Bohr^3): 62.65
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1164.2476
Zero-point vibrational energy (Hartree): 0.112939
Internal energy at 0 K (Hartree): -491.094403
Internal energy at 298.15 K (Hartree): -491.086219
Enthalpy at 298.15 K (Hartree): -491.085275
Free energy at 298.15 K (Hartree): -491.128197
Heat capacity at 298.15 K (cal/mol K): 28.999
Atomization energy at 0 K (kcal/mol): -1471.017892962
Atomization energy at 298.15 K (kcal/mol): -1479.213160502
Atomization enthalpy at 298.15 K (kcal/mol): -1487.5100845
Atomization free energy at 298.15 K (kcal/mol): -1368.582696293