Molecule SMILES: CC1C(=N)OC1(C)CO
Rotational constants A, B, C (GHz): 2.45953, 1.29459, 1.04424
Dipole moment mu (Debye): 1.5202
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1231.4819
Zero-point vibrational energy (Hartree): 0.169356
Internal energy at 0 K (Hartree): -440.294724
Internal energy at 298.15 K (Hartree): -440.285028
Enthalpy at 298.15 K (Hartree): -440.284084
Free energy at 298.15 K (Hartree): -440.329079
Heat capacity at 298.15 K (cal/mol K): 36.134
Atomization energy at 0 K (kcal/mol): -1881.31590763
Atomization energy at 298.15 K (kcal/mol): -1893.0064003
Atomization enthalpy at 298.15 K (kcal/mol): -1904.268304323
Atomization free energy at 298.15 K (kcal/mol): -1746.369469671