Molecule SMILES: O=C1C2CC2C1CC#C
Rotational constants A, B, C (GHz): 3.20061, 1.19373, 0.95584
Dipole moment mu (Debye): 3.4824
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1222.9591
Zero-point vibrational energy (Hartree): 0.134521
Internal energy at 0 K (Hartree): -384.642725
Internal energy at 298.15 K (Hartree): -384.634304
Enthalpy at 298.15 K (Hartree): -384.63336
Free energy at 298.15 K (Hartree): -384.676317
Heat capacity at 298.15 K (cal/mol K): 31.623
Atomization energy at 0 K (kcal/mol): -1758.145931074
Atomization energy at 298.15 K (kcal/mol): -1767.9720945051
Atomization enthalpy at 298.15 K (kcal/mol): -1777.455010513
Atomization free energy at 298.15 K (kcal/mol): -1643.341276997