Molecule SMILES: COC(C#C)C(N)=O
Rotational constants A, B, C (GHz): 2.22061, 1.98385, 1.29091
Dipole moment mu (Debye): 2.8853
Isotropic polarizability alpha (Bohr^3): 63.92
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 977.1124
Zero-point vibrational energy (Hartree): 0.116005
Internal energy at 0 K (Hartree): -399.778602
Internal energy at 298.15 K (Hartree): -399.769495
Enthalpy at 298.15 K (Hartree): -399.768551
Free energy at 298.15 K (Hartree): -399.812497
Heat capacity at 298.15 K (cal/mol K): 32.013
Atomization energy at 0 K (kcal/mol): -1461.9779983081
Atomization energy at 298.15 K (kcal/mol): -1469.5947025501
Atomization enthalpy at 298.15 K (kcal/mol): -1477.892254057
Atomization free energy at 298.15 K (kcal/mol): -1362.6119481581