Molecule SMILES: O=C1C2CC1(N2)C#C
Rotational constants A, B, C (GHz): 3.5269, 1.91113, 1.51823
Dipole moment mu (Debye): 1.6034
Isotropic polarizability alpha (Bohr^3): 67.14
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 827.8402
Zero-point vibrational energy (Hartree): 0.095038
Internal energy at 0 K (Hartree): -361.370266
Internal energy at 298.15 K (Hartree): -361.363512
Enthalpy at 298.15 K (Hartree): -361.362568
Free energy at 298.15 K (Hartree): -361.401149
Heat capacity at 298.15 K (cal/mol K): 25.643
Atomization energy at 0 K (kcal/mol): -1342.7619559611
Atomization energy at 298.15 K (kcal/mol): -1350.078710901
Atomization enthalpy at 298.15 K (kcal/mol): -1357.190270398
Atomization free energy at 298.15 K (kcal/mol): -1255.132834147