Molecule SMILES: CC1(CC(=O)N1)C#C
Rotational constants A, B, C (GHz): 3.73515, 1.53049, 1.31192
Dipole moment mu (Debye): 3.5383
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 951.9095
Zero-point vibrational energy (Hartree): 0.11681
Internal energy at 0 K (Hartree): -362.653786
Internal energy at 298.15 K (Hartree): -362.645743
Enthalpy at 298.15 K (Hartree): -362.644798
Free energy at 298.15 K (Hartree): -362.686082
Heat capacity at 298.15 K (cal/mol K): 30.115
Atomization energy at 0 K (kcal/mol): -1520.3306877271
Atomization energy at 298.15 K (kcal/mol): -1528.615689054
Atomization enthalpy at 298.15 K (kcal/mol): -1536.912613052
Atomization free energy at 298.15 K (kcal/mol): -1420.217274358