Molecule SMILES: CC1(CC#C)NCC1=O
Rotational constants A, B, C (GHz): 3.00439, 1.12216, 1.05433
Dipole moment mu (Debye): 2.1532
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1214.0144
Zero-point vibrational energy (Hartree): 0.144687
Internal energy at 0 K (Hartree): -401.91107
Internal energy at 298.15 K (Hartree): -401.901565
Enthalpy at 298.15 K (Hartree): -401.90062
Free energy at 298.15 K (Hartree): -401.945574
Heat capacity at 298.15 K (cal/mol K): 34.881
Atomization energy at 0 K (kcal/mol): -1777.588042421
Atomization energy at 298.15 K (kcal/mol): -1787.6219113311
Atomization enthalpy at 298.15 K (kcal/mol): -1797.697195835
Atomization free energy at 298.15 K (kcal/mol): -1656.3620887471