Molecule SMILES: OC1C2CCC12OC=N
Rotational constants A, B, C (GHz): 3.17404, 1.11722, 0.97329
Dipole moment mu (Debye): 3.5125
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1253.1706
Zero-point vibrational energy (Hartree): 0.146754
Internal energy at 0 K (Hartree): -439.041322
Internal energy at 298.15 K (Hartree): -439.032571
Enthalpy at 298.15 K (Hartree): -439.031627
Free energy at 298.15 K (Hartree): -439.075229
Heat capacity at 298.15 K (cal/mol K): 32.369
Atomization energy at 0 K (kcal/mol): -1722.6464919261
Atomization energy at 298.15 K (kcal/mol): -1733.1528751131
Atomization enthalpy at 298.15 K (kcal/mol): -1743.228787126
Atomization free energy at 298.15 K (kcal/mol): -1600.789891707