Molecule SMILES: CN1C2C(O)C1C2C#C
Rotational constants A, B, C (GHz): 3.43807, 1.25008, 1.02923
Dipole moment mu (Debye): 1.7291
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1165.5521
Zero-point vibrational energy (Hartree): 0.146171
Internal energy at 0 K (Hartree): -401.826759
Internal energy at 298.15 K (Hartree): -401.818368
Enthalpy at 298.15 K (Hartree): -401.817424
Free energy at 298.15 K (Hartree): -401.859314
Heat capacity at 298.15 K (cal/mol K): 32.987
Atomization energy at 0 K (kcal/mol): -1724.682131122
Atomization energy at 298.15 K (kcal/mol): -1735.4150450581
Atomization enthalpy at 298.15 K (kcal/mol): -1745.490957071
Atomization free energy at 298.15 K (kcal/mol): -1602.233162407