Molecule SMILES: O=C1C2CN2CC1C#C
Rotational constants A, B, C (GHz): 2.35688, 1.6694, 1.29272
Dipole moment mu (Debye): 2.1107
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1015.0131
Zero-point vibrational energy (Hartree): 0.12428
Internal energy at 0 K (Hartree): -400.707513
Internal energy at 298.15 K (Hartree): -400.699758
Enthalpy at 298.15 K (Hartree): -400.698814
Free energy at 298.15 K (Hartree): -400.739868
Heat capacity at 298.15 K (cal/mol K): 29.797
Atomization energy at 0 K (kcal/mol): -1650.196812822
Atomization energy at 298.15 K (kcal/mol): -1659.551716994
Atomization enthalpy at 298.15 K (kcal/mol): -1668.441636997
Atomization free energy at 298.15 K (kcal/mol): -1540.9933040791