Molecule SMILES: CC1CC2C1N2CC#C
Rotational constants A, B, C (GHz): 4.52314, 0.92011, 0.89891
Dipole moment mu (Debye): 1.5375
Isotropic polarizability alpha (Bohr^3): 85.36
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0487
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1383.4968
Zero-point vibrational energy (Hartree): 0.169419
Internal energy at 0 K (Hartree): -365.92662
Internal energy at 298.15 K (Hartree): -365.917611
Enthalpy at 298.15 K (Hartree): -365.916667
Free energy at 298.15 K (Hartree): -365.960759
Heat capacity at 298.15 K (cal/mol K): 34.353
Atomization energy at 0 K (kcal/mol): -1923.6790402201
Atomization energy at 298.15 K (kcal/mol): -1935.8018865911
Atomization enthalpy at 298.15 K (kcal/mol): -1947.063790614
Atomization free energy at 298.15 K (kcal/mol): -1789.1091076611