Molecule SMILES: ON=C1CC(C#N)C1O
Rotational constants A, B, C (GHz): 2.61606, 1.17793, 1.02423
Dipole moment mu (Debye): 3.4818
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1181.7944
Zero-point vibrational energy (Hartree): 0.111321
Internal energy at 0 K (Hartree): -453.896183
Internal energy at 298.15 K (Hartree): -453.887444
Enthalpy at 298.15 K (Hartree): -453.8865
Free energy at 298.15 K (Hartree): -453.930101
Heat capacity at 298.15 K (cal/mol K): 31.591
Atomization energy at 0 K (kcal/mol): -1483.3089117451
Atomization energy at 298.15 K (kcal/mol): -1491.1565392991
Atomization enthalpy at 298.15 K (kcal/mol): -1499.453463297
Atomization free energy at 298.15 K (kcal/mol): -1381.207549864