Molecule SMILES: OC1CC(O)C1OC=N
Rotational constants A, B, C (GHz): 2.26549, 1.36234, 0.96041
Dipole moment mu (Debye): 2.1778
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1229.9397
Zero-point vibrational energy (Hartree): 0.146487
Internal energy at 0 K (Hartree): -476.196816
Internal energy at 298.15 K (Hartree): -476.18762
Enthalpy at 298.15 K (Hartree): -476.186676
Free energy at 298.15 K (Hartree): -476.231547
Heat capacity at 298.15 K (cal/mol K): 33.595
Atomization energy at 0 K (kcal/mol): -1683.5445236091
Atomization energy at 298.15 K (kcal/mol): -1693.771037782
Atomization enthalpy at 298.15 K (kcal/mol): -1703.846949795
Atomization free energy at 298.15 K (kcal/mol): -1561.948967134