Molecule SMILES: O=C1CN2CC12CC#C
Rotational constants A, B, C (GHz): 3.01264, 1.2555, 1.01458
Dipole moment mu (Debye): 2.0958
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1170.6031
Zero-point vibrational energy (Hartree): 0.122432
Internal energy at 0 K (Hartree): -400.683925
Internal energy at 298.15 K (Hartree): -400.675542
Enthalpy at 298.15 K (Hartree): -400.674597
Free energy at 298.15 K (Hartree): -400.717781
Heat capacity at 298.15 K (cal/mol K): 31.091
Atomization energy at 0 K (kcal/mol): -1635.39513053
Atomization energy at 298.15 K (kcal/mol): -1644.3559590501
Atomization enthalpy at 298.15 K (kcal/mol): -1653.245251544
Atomization free energy at 298.15 K (kcal/mol): -1527.133512796