Molecule SMILES: C#CC12CC(N1)C1OC21
Rotational constants A, B, C (GHz): 3.37172, 1.54253, 1.31102
Dipole moment mu (Debye): 3.1758
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 975.2025
Zero-point vibrational energy (Hartree): 0.124881
Internal energy at 0 K (Hartree): -400.635554
Internal energy at 298.15 K (Hartree): -400.6287
Enthalpy at 298.15 K (Hartree): -400.627756
Free energy at 298.15 K (Hartree): -400.66657
Heat capacity at 298.15 K (cal/mol K): 28.318
Atomization energy at 0 K (kcal/mol): -1605.0418926911
Atomization energy at 298.15 K (kcal/mol): -1614.962182472
Atomization enthalpy at 298.15 K (kcal/mol): -1623.852102475
Atomization free energy at 298.15 K (kcal/mol): -1494.998149397