Molecule SMILES: CC1N=C(OC1=O)C#C
Rotational constants A, B, C (GHz): 3.55691, 1.19526, 0.93946
Dipole moment mu (Debye): 2.097
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): -0.0594
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1191.0234
Zero-point vibrational energy (Hartree): 0.099548
Internal energy at 0 K (Hartree): -436.702901
Internal energy at 298.15 K (Hartree): -436.694786
Enthalpy at 298.15 K (Hartree): -436.693842
Free energy at 298.15 K (Hartree): -436.735801
Heat capacity at 298.15 K (cal/mol K): 29.532
Atomization energy at 0 K (kcal/mol): -1510.969508465
Atomization energy at 298.15 K (kcal/mol): -1518.3207764
Atomization enthalpy at 298.15 K (kcal/mol): -1526.0247043931
Atomization free energy at 298.15 K (kcal/mol): -1415.222930227