Molecule SMILES: OC1CN2CC2(C1)C#C
Rotational constants A, B, C (GHz): 3.6345, 1.20089, 1.1079
Dipole moment mu (Debye): 2.0096
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1140.559
Zero-point vibrational energy (Hartree): 0.147547
Internal energy at 0 K (Hartree): -401.892727
Internal energy at 298.15 K (Hartree): -401.884523
Enthalpy at 298.15 K (Hartree): -401.883579
Free energy at 298.15 K (Hartree): -401.925054
Heat capacity at 298.15 K (cal/mol K): 32.534
Atomization energy at 0 K (kcal/mol): -1766.077644834
Atomization energy at 298.15 K (kcal/mol): -1776.9279029531
Atomization enthalpy at 298.15 K (kcal/mol): -1787.003814966
Atomization free energy at 298.15 K (kcal/mol): -1643.485604067