Molecule SMILES: O=C1NC2(CCC12)C#C
Rotational constants A, B, C (GHz): 2.91945, 1.41617, 1.12119
Dipole moment mu (Debye): 3.4626
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1085.8354
Zero-point vibrational energy (Hartree): 0.123876
Internal energy at 0 K (Hartree): -400.721071
Internal energy at 298.15 K (Hartree): -400.713129
Enthalpy at 298.15 K (Hartree): -400.712185
Free energy at 298.15 K (Hartree): -400.753541
Heat capacity at 298.15 K (cal/mol K): 30.635
Atomization energy at 0 K (kcal/mol): -1658.704579844
Atomization energy at 298.15 K (kcal/mol): -1667.942139833
Atomization enthalpy at 298.15 K (kcal/mol): -1676.832059836
Atomization free energy at 298.15 K (kcal/mol): -1549.573234636