Molecule SMILES: CC(=N)OC1CC1
Rotational constants A, B, C (GHz): 6.30064, 1.67762, 1.44885
Dipole moment mu (Debye): 2.1399
Isotropic polarizability alpha (Bohr^3): 61.95
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 866.8092
Zero-point vibrational energy (Hartree): 0.135873
Internal energy at 0 K (Hartree): -325.770105
Internal energy at 298.15 K (Hartree): -325.762584
Enthalpy at 298.15 K (Hartree): -325.76164
Free energy at 298.15 K (Hartree): -325.801999
Heat capacity at 298.15 K (cal/mol K): 27.037
Atomization energy at 0 K (kcal/mol): -1496.827338132
Atomization energy at 298.15 K (kcal/mol): -1506.327824392
Atomization enthalpy at 298.15 K (kcal/mol): -1515.218999413
Atomization free energy at 298.15 K (kcal/mol): -1392.217822778