Molecule SMILES: O=C(C#C)C(=O)C1CN1
Rotational constants A, B, C (GHz): 3.96335, 1.0184, 0.86125
Dipole moment mu (Debye): 1.8412
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.1101
HOMO-LUMO gap (Hartree): 0.1513
Electronic spatial extent r2 (Bohr^2): 1283.3799
Zero-point vibrational energy (Hartree): 0.098784
Internal energy at 0 K (Hartree): -436.63897
Internal energy at 298.15 K (Hartree): -436.630212
Enthalpy at 298.15 K (Hartree): -436.629268
Free energy at 298.15 K (Hartree): -436.673549
Heat capacity at 298.15 K (cal/mol K): 30.513
Atomization energy at 0 K (kcal/mol): -1470.852230586
Atomization energy at 298.15 K (kcal/mol): -1477.800010234
Atomization enthalpy at 298.15 K (kcal/mol): -1485.503938227
Atomization free energy at 298.15 K (kcal/mol): -1376.159239959