Molecule SMILES: O=C(C#C)N1C2CCC12
Rotational constants A, B, C (GHz): 3.57499, 1.16613, 0.93183
Dipole moment mu (Debye): 3.7123
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1228.3664
Zero-point vibrational energy (Hartree): 0.123005
Internal energy at 0 K (Hartree): -400.685495
Internal energy at 298.15 K (Hartree): -400.677286
Enthalpy at 298.15 K (Hartree): -400.676342
Free energy at 298.15 K (Hartree): -400.718763
Heat capacity at 298.15 K (cal/mol K): 30.432
Atomization energy at 0 K (kcal/mol): -1636.38031966
Atomization energy at 298.15 K (kcal/mol): -1645.450334746
Atomization enthalpy at 298.15 K (kcal/mol): -1654.340254749
Atomization free energy at 298.15 K (kcal/mol): -1527.749726634