Molecule SMILES: c1(nnon1)O
Rotational constants A, B, C (GHz): 10.15061, 3.99473, 2.86659
Dipole moment mu (Debye): 2.5588
Isotropic polarizability alpha (Bohr^3): 33.31
HOMO energy (Hartree): -0.3005
LUMO energy (Hartree): -0.0778
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 397.7928
Zero-point vibrational energy (Hartree): 0.038285
Internal energy at 0 K (Hartree): -353.283458
Internal energy at 298.15 K (Hartree): -353.279122
Enthalpy at 298.15 K (Hartree): -353.278177
Free energy at 298.15 K (Hartree): -353.311065
Heat capacity at 298.15 K (cal/mol K): 14.948
Atomization energy at 0 K (kcal/mol): -662.443681048
Atomization energy at 298.15 K (kcal/mol): -665.943298741
Atomization enthalpy at 298.15 K (kcal/mol): -669.497509717
Atomization free energy at 298.15 K (kcal/mol): -616.882762594