Molecule SMILES: N=C1OCC(CO1)C#N
Rotational constants A, B, C (GHz): 4.89793, 1.02994, 0.88088
Dipole moment mu (Debye): 1.4165
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1228.5244
Zero-point vibrational energy (Hartree): 0.11411
Internal energy at 0 K (Hartree): -453.964651
Internal energy at 298.15 K (Hartree): -453.956778
Enthalpy at 298.15 K (Hartree): -453.955834
Free energy at 298.15 K (Hartree): -453.997724
Heat capacity at 298.15 K (cal/mol K): 28.369
Atomization energy at 0 K (kcal/mol): -1526.2731979571
Atomization energy at 298.15 K (kcal/mol): -1534.6642483051
Atomization enthalpy at 298.15 K (kcal/mol): -1542.961172303
Atomization free energy at 298.15 K (kcal/mol): -1423.6415909711