Molecule SMILES: CC1CC11OC(=N)C1O
Rotational constants A, B, C (GHz): 2.72595, 1.28244, 1.11252
Dipole moment mu (Debye): 1.4169
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1173.4794
Zero-point vibrational energy (Hartree): 0.145817
Internal energy at 0 K (Hartree): -439.063153
Internal energy at 298.15 K (Hartree): -439.054001
Enthalpy at 298.15 K (Hartree): -439.053057
Free energy at 298.15 K (Hartree): -439.09718
Heat capacity at 298.15 K (cal/mol K): 33.544
Atomization energy at 0 K (kcal/mol): -1736.3456409051
Atomization energy at 298.15 K (kcal/mol): -1746.6003929831
Atomization enthalpy at 298.15 K (kcal/mol): -1756.6763049961
Atomization free energy at 298.15 K (kcal/mol): -1614.564341766