Molecule SMILES: O=C1CCN2CC12C#C
Rotational constants A, B, C (GHz): 2.61789, 1.64915, 1.18357
Dipole moment mu (Debye): 2.5462
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1043.6055
Zero-point vibrational energy (Hartree): 0.123723
Internal energy at 0 K (Hartree): -400.711195
Internal energy at 298.15 K (Hartree): -400.703328
Enthalpy at 298.15 K (Hartree): -400.702384
Free energy at 298.15 K (Hartree): -400.743514
Heat capacity at 298.15 K (cal/mol K): 30.35
Atomization energy at 0 K (kcal/mol): -1652.50730096
Atomization energy at 298.15 K (kcal/mol): -1661.7919241241
Atomization enthalpy at 298.15 K (kcal/mol): -1670.681844127
Atomization free energy at 298.15 K (kcal/mol): -1543.2812018931