Molecule SMILES: CC1(OC1C(N)=O)C#C
Rotational constants A, B, C (GHz): 3.36108, 1.04502, 0.98015
Dipole moment mu (Debye): 2.3775
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1240.6483
Zero-point vibrational energy (Hartree): 0.121205
Internal energy at 0 K (Hartree): -437.866937
Internal energy at 298.15 K (Hartree): -437.85753
Enthalpy at 298.15 K (Hartree): -437.856586
Free energy at 298.15 K (Hartree): -437.901011
Heat capacity at 298.15 K (cal/mol K): 34.643
Atomization energy at 0 K (kcal/mol): -1613.5609548751
Atomization energy at 298.15 K (kcal/mol): -1621.87858667
Atomization enthalpy at 298.15 K (kcal/mol): -1630.768506673
Atomization free energy at 298.15 K (kcal/mol): -1505.180110431