Molecule SMILES: CCn1c(cnn1)OC
Rotational constants A, B, C (GHz): 2.10799, 1.64265, 0.99626
Dipole moment mu (Debye): 4.9026
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1208.1629
Zero-point vibrational energy (Hartree): 0.14785
Internal energy at 0 K (Hartree): -435.258557
Internal energy at 298.15 K (Hartree): -435.249491
Enthalpy at 298.15 K (Hartree): -435.248547
Free energy at 298.15 K (Hartree): -435.293461
Heat capacity at 298.15 K (cal/mol K): 31.868
Atomization energy at 0 K (kcal/mol): -1698.088299702
Atomization energy at 298.15 K (kcal/mol): -1708.396390045
Atomization enthalpy at 298.15 K (kcal/mol): -1718.472302058
Atomization free energy at 298.15 K (kcal/mol): -1576.49713579