Molecule SMILES: CC1C(=N)OCC1(C)O
Rotational constants A, B, C (GHz): 2.42996, 1.49175, 1.23306
Dipole moment mu (Debye): 4.121
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1116.0321
Zero-point vibrational energy (Hartree): 0.170134
Internal energy at 0 K (Hartree): -440.312273
Internal energy at 298.15 K (Hartree): -440.303031
Enthalpy at 298.15 K (Hartree): -440.302087
Free energy at 298.15 K (Hartree): -440.345735
Heat capacity at 298.15 K (cal/mol K): 35.468
Atomization energy at 0 K (kcal/mol): -1892.328063071
Atomization energy at 298.15 K (kcal/mol): -1904.303444827
Atomization enthalpy at 298.15 K (kcal/mol): -1915.56534885
Atomization free energy at 298.15 K (kcal/mol): -1756.821259575