Molecule SMILES: CC1(CC1)C1COC1=N
Rotational constants A, B, C (GHz): 2.65649, 1.41723, 1.09626
Dipole moment mu (Debye): 2.3994
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1166.455
Zero-point vibrational energy (Hartree): 0.171007
Internal energy at 0 K (Hartree): -403.138419
Internal energy at 298.15 K (Hartree): -403.129677
Enthalpy at 298.15 K (Hartree): -403.128733
Free energy at 298.15 K (Hartree): -403.171912
Heat capacity at 298.15 K (cal/mol K): 33.322
Atomization energy at 0 K (kcal/mol): -1919.9089661481
Atomization energy at 298.15 K (kcal/mol): -1932.1987299131
Atomization enthalpy at 298.15 K (kcal/mol): -1943.460633936
Atomization free energy at 298.15 K (kcal/mol): -1784.6776391031