Molecule SMILES: CC1(CN1)C(O)CC#C
Rotational constants A, B, C (GHz): 3.17825, 0.98152, 0.85454
Dipole moment mu (Debye): 2.5012
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1407.0022
Zero-point vibrational energy (Hartree): 0.168164
Internal energy at 0 K (Hartree): -403.08577
Internal energy at 298.15 K (Hartree): -403.075594
Enthalpy at 298.15 K (Hartree): -403.074649
Free energy at 298.15 K (Hartree): -403.121071
Heat capacity at 298.15 K (cal/mol K): 37.788
Atomization energy at 0 K (kcal/mol): -1886.871244807
Atomization energy at 298.15 K (kcal/mol): -1898.2611606661
Atomization enthalpy at 298.15 K (kcal/mol): -1909.52243718
Atomization free energy at 298.15 K (kcal/mol): -1752.774454034