Molecule SMILES: O=C1CC(CC#C)N1
Rotational constants A, B, C (GHz): 5.82468, 1.12126, 0.99643
Dipole moment mu (Debye): 3.4194
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1123.9462
Zero-point vibrational energy (Hartree): 0.1178
Internal energy at 0 K (Hartree): -362.652891
Internal energy at 298.15 K (Hartree): -362.644969
Enthalpy at 298.15 K (Hartree): -362.644024
Free energy at 298.15 K (Hartree): -362.685783
Heat capacity at 298.15 K (cal/mol K): 28.85
Atomization energy at 0 K (kcal/mol): -1519.7690671721
Atomization energy at 298.15 K (kcal/mol): -1528.1299970881
Atomization enthalpy at 298.15 K (kcal/mol): -1536.426921086
Atomization free energy at 298.15 K (kcal/mol): -1420.0296491671