Molecule SMILES: C#CC12CN3CC3C1O2
Rotational constants A, B, C (GHz): 4.4241, 1.29693, 1.16552
Dipole moment mu (Debye): 0.9491
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1050.0985
Zero-point vibrational energy (Hartree): 0.124253
Internal energy at 0 K (Hartree): -400.666798
Internal energy at 298.15 K (Hartree): -400.659546
Enthalpy at 298.15 K (Hartree): -400.658602
Free energy at 298.15 K (Hartree): -400.698246
Heat capacity at 298.15 K (cal/mol K): 29.004
Atomization energy at 0 K (kcal/mol): -1624.647783887
Atomization energy at 298.15 K (kcal/mol): -1634.318325086
Atomization enthalpy at 298.15 K (kcal/mol): -1643.208245089
Atomization free energy at 298.15 K (kcal/mol): -1514.875124481