Molecule SMILES: CC1CCOC(C)C=C1
Rotational constants A, B, C (GHz): 2.44472, 1.3283, 1.0974
Dipole moment mu (Debye): 1.1654
Isotropic polarizability alpha (Bohr^3): 88.27
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1255.4801
Zero-point vibrational energy (Hartree): 0.206598
Internal energy at 0 K (Hartree): -388.297121
Internal energy at 298.15 K (Hartree): -388.287856
Enthalpy at 298.15 K (Hartree): -388.286911
Free energy at 298.15 K (Hartree): -388.330943
Heat capacity at 298.15 K (cal/mol K): 35.964
Atomization energy at 0 K (kcal/mol): -2167.7574508961
Atomization energy at 298.15 K (kcal/mol): -2182.385313195
Atomization enthalpy at 298.15 K (kcal/mol): -2195.425577724
Atomization free energy at 298.15 K (kcal/mol): -2012.984238573