Molecule SMILES: CN=C1CC(=O)CO1
Rotational constants A, B, C (GHz): 6.12168, 1.29245, 1.08902
Dipole moment mu (Debye): 1.2025
Isotropic polarizability alpha (Bohr^3): 64.75
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1045.5923
Zero-point vibrational energy (Hartree): 0.117532
Internal energy at 0 K (Hartree): -399.830251
Internal energy at 298.15 K (Hartree): -399.822252
Enthalpy at 298.15 K (Hartree): -399.821308
Free energy at 298.15 K (Hartree): -399.864361
Heat capacity at 298.15 K (cal/mol K): 27.452
Atomization energy at 0 K (kcal/mol): -1494.388210649
Atomization energy at 298.15 K (kcal/mol): -1502.700194863
Atomization enthalpy at 298.15 K (kcal/mol): -1510.99774637
Atomization free energy at 298.15 K (kcal/mol): -1395.157074934