Molecule SMILES: O=C1C2CC2NC1C#C
Rotational constants A, B, C (GHz): 2.34296, 1.67543, 1.30943
Dipole moment mu (Debye): 2.7257
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1012.5941
Zero-point vibrational energy (Hartree): 0.124472
Internal energy at 0 K (Hartree): -400.706659
Internal energy at 298.15 K (Hartree): -400.698872
Enthalpy at 298.15 K (Hartree): -400.697928
Free energy at 298.15 K (Hartree): -400.739024
Heat capacity at 298.15 K (cal/mol K): 30.219
Atomization energy at 0 K (kcal/mol): -1649.6609201361
Atomization energy at 298.15 K (kcal/mol): -1658.9957440201
Atomization enthalpy at 298.15 K (kcal/mol): -1667.885664023
Atomization free energy at 298.15 K (kcal/mol): -1540.4636864831