Molecule SMILES: O=CC#CC12CN1CC2
Rotational constants A, B, C (GHz): 5.35087, 0.72039, 0.67868
Dipole moment mu (Debye): 3.8421
Isotropic polarizability alpha (Bohr^3): 86.72
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0648
HOMO-LUMO gap (Hartree): 0.1856
Electronic spatial extent r2 (Bohr^2): 1618.9931
Zero-point vibrational energy (Hartree): 0.123467
Internal energy at 0 K (Hartree): -400.677866
Internal energy at 298.15 K (Hartree): -400.669433
Enthalpy at 298.15 K (Hartree): -400.668489
Free energy at 298.15 K (Hartree): -400.712071
Heat capacity at 298.15 K (cal/mol K): 30.015
Atomization energy at 0 K (kcal/mol): -1631.5930534991
Atomization energy at 298.15 K (kcal/mol): -1640.5225065691
Atomization enthalpy at 298.15 K (kcal/mol): -1649.412426572
Atomization free energy at 298.15 K (kcal/mol): -1523.550436406