Molecule SMILES: CC1(NC1CC#C)C=O
Rotational constants A, B, C (GHz): 4.2878, 0.79581, 0.75139
Dipole moment mu (Debye): 1.7875
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1517.4296
Zero-point vibrational energy (Hartree): 0.144402
Internal energy at 0 K (Hartree): -401.903831
Internal energy at 298.15 K (Hartree): -401.894037
Enthalpy at 298.15 K (Hartree): -401.893093
Free energy at 298.15 K (Hartree): -401.939085
Heat capacity at 298.15 K (cal/mol K): 35.154
Atomization energy at 0 K (kcal/mol): -1773.0455047701
Atomization energy at 298.15 K (kcal/mol): -1782.8980235791
Atomization enthalpy at 298.15 K (kcal/mol): -1792.973935592
Atomization free energy at 298.15 K (kcal/mol): -1652.290182846