Molecule SMILES: O=CC(C#C)N1CCC1
Rotational constants A, B, C (GHz): 2.38104, 1.22812, 0.95574
Dipole moment mu (Debye): 3.2766
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1272.0134
Zero-point vibrational energy (Hartree): 0.145268
Internal energy at 0 K (Hartree): -401.884586
Internal energy at 298.15 K (Hartree): -401.875206
Enthalpy at 298.15 K (Hartree): -401.874262
Free energy at 298.15 K (Hartree): -401.919773
Heat capacity at 298.15 K (cal/mol K): 33.274
Atomization energy at 0 K (kcal/mol): -1760.9690940651
Atomization energy at 298.15 K (kcal/mol): -1771.0814016001
Atomization enthalpy at 298.15 K (kcal/mol): -1781.157313613
Atomization free energy at 298.15 K (kcal/mol): -1640.171729038