Molecule SMILES: O=C1CC(C#C)C2NC12
Rotational constants A, B, C (GHz): 3.55715, 1.24125, 1.01645
Dipole moment mu (Debye): 3.0717
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1138.3813
Zero-point vibrational energy (Hartree): 0.124387
Internal energy at 0 K (Hartree): -400.714047
Internal energy at 298.15 K (Hartree): -400.706256
Enthalpy at 298.15 K (Hartree): -400.705312
Free energy at 298.15 K (Hartree): -400.746478
Heat capacity at 298.15 K (cal/mol K): 30.04
Atomization energy at 0 K (kcal/mol): -1654.2969566281
Atomization energy at 298.15 K (kcal/mol): -1663.6292704761
Atomization enthalpy at 298.15 K (kcal/mol): -1672.519190479
Atomization free energy at 298.15 K (kcal/mol): -1545.1411385691