Molecule SMILES: CC1(O)C2CN2C1C#C
Rotational constants A, B, C (GHz): 2.30689, 1.61099, 1.2757
Dipole moment mu (Debye): 2.5762
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1060.1606
Zero-point vibrational energy (Hartree): 0.14517
Internal energy at 0 K (Hartree): -401.863064
Internal energy at 298.15 K (Hartree): -401.854206
Enthalpy at 298.15 K (Hartree): -401.853261
Free energy at 298.15 K (Hartree): -401.895937
Heat capacity at 298.15 K (cal/mol K): 34.46
Atomization energy at 0 K (kcal/mol): -1747.4638453671
Atomization energy at 298.15 K (kcal/mol): -1757.9037126
Atomization enthalpy at 298.15 K (kcal/mol): -1767.978997104
Atomization free energy at 298.15 K (kcal/mol): -1625.214424514