Molecule SMILES: CC1=C(OC=N1)C1CO1
Rotational constants A, B, C (GHz): 3.09889, 1.32457, 0.99404
Dipole moment mu (Debye): 1.8262
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1168.7581
Zero-point vibrational energy (Hartree): 0.124493
Internal energy at 0 K (Hartree): -437.897613
Internal energy at 298.15 K (Hartree): -437.889593
Enthalpy at 298.15 K (Hartree): -437.888649
Free energy at 298.15 K (Hartree): -437.93096
Heat capacity at 298.15 K (cal/mol K): 28.812
Atomization energy at 0 K (kcal/mol): -1632.810420959
Atomization energy at 298.15 K (kcal/mol): -1641.998407737
Atomization enthalpy at 298.15 K (kcal/mol): -1650.88832774
Atomization free energy at 298.15 K (kcal/mol): -1523.973377472