Molecule SMILES: OC12CC1C(C2)OC=N
Rotational constants A, B, C (GHz): 4.29386, 0.86326, 0.83272
Dipole moment mu (Debye): 4.403
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1418.4584
Zero-point vibrational energy (Hartree): 0.146286
Internal energy at 0 K (Hartree): -439.042775
Internal energy at 298.15 K (Hartree): -439.033977
Enthalpy at 298.15 K (Hartree): -439.033033
Free energy at 298.15 K (Hartree): -439.077115
Heat capacity at 298.15 K (cal/mol K): 32.511
Atomization energy at 0 K (kcal/mol): -1723.5582625031
Atomization energy at 298.15 K (kcal/mol): -1734.0351527671
Atomization enthalpy at 298.15 K (kcal/mol): -1744.11106478
Atomization free energy at 298.15 K (kcal/mol): -1601.973373681