Molecule SMILES: CC1OC1(C)CCC#C
Rotational constants A, B, C (GHz): 4.39083, 0.73011, 0.68952
Dipole moment mu (Debye): 1.9676
Isotropic polarizability alpha (Bohr^3): 85.82
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1697.2251
Zero-point vibrational energy (Hartree): 0.178605
Internal energy at 0 K (Hartree): -387.051191
Internal energy at 298.15 K (Hartree): -387.040527
Enthalpy at 298.15 K (Hartree): -387.039583
Free energy at 298.15 K (Hartree): -387.087395
Heat capacity at 298.15 K (cal/mol K): 38.55
Atomization energy at 0 K (kcal/mol): -2013.7767824401
Atomization energy at 298.15 K (kcal/mol): -2025.74965416
Atomization enthalpy at 298.15 K (kcal/mol): -2037.604554188
Atomization free energy at 298.15 K (kcal/mol): -1873.869258327