Molecule SMILES: CC12CC1OCOC2=N
Rotational constants A, B, C (GHz): 2.2673, 1.96574, 1.27828
Dipole moment mu (Debye): 1.8609
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1015.2561
Zero-point vibrational energy (Hartree): 0.148615
Internal energy at 0 K (Hartree): -439.084309
Internal energy at 298.15 K (Hartree): -439.076333
Enthalpy at 298.15 K (Hartree): -439.075389
Free energy at 298.15 K (Hartree): -439.116781
Heat capacity at 298.15 K (cal/mol K): 30.77
Atomization energy at 0 K (kcal/mol): -1749.6212213091
Atomization energy at 298.15 K (kcal/mol): -1760.613923971
Atomization enthalpy at 298.15 K (kcal/mol): -1770.689835984
Atomization free energy at 298.15 K (kcal/mol): -1626.864145675