Molecule SMILES: CC#CC(=O)OC(C)=N
Rotational constants A, B, C (GHz): 4.36101, 0.7295, 0.6883
Dipole moment mu (Debye): 2.6845
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1679.3766
Zero-point vibrational energy (Hartree): 0.120584
Internal energy at 0 K (Hartree): -437.896273
Internal energy at 298.15 K (Hartree): -437.885953
Enthalpy at 298.15 K (Hartree): -437.885008
Free energy at 298.15 K (Hartree): -437.934229
Heat capacity at 298.15 K (cal/mol K): 33.996
Atomization energy at 0 K (kcal/mol): -1631.9695588991
Atomization energy at 298.15 K (kcal/mol): -1639.714274977
Atomization enthalpy at 298.15 K (kcal/mol): -1648.6035674711
Atomization free energy at 298.15 K (kcal/mol): -1526.0247043931