Molecule SMILES: O=C1NC2(CC1C2)C#C
Rotational constants A, B, C (GHz): 3.87041, 1.27308, 1.12474
Dipole moment mu (Debye): 3.549
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1076.5877
Zero-point vibrational energy (Hartree): 0.125022
Internal energy at 0 K (Hartree): -400.723732
Internal energy at 298.15 K (Hartree): -400.71635
Enthalpy at 298.15 K (Hartree): -400.715406
Free energy at 298.15 K (Hartree): -400.755323
Heat capacity at 298.15 K (cal/mol K): 29.683
Atomization energy at 0 K (kcal/mol): -1660.374381293
Atomization energy at 298.15 K (kcal/mol): -1669.963346322
Atomization enthalpy at 298.15 K (kcal/mol): -1678.853266325
Atomization free energy at 298.15 K (kcal/mol): -1550.691455674