Molecule SMILES: OC12CC1OC2=N
Rotational constants A, B, C (GHz): 4.15409, 3.11046, 2.11522
Dipole moment mu (Debye): 2.2974
Isotropic polarizability alpha (Bohr^3): 51.78
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 608.5618
Zero-point vibrational energy (Hartree): 0.089574
Internal energy at 0 K (Hartree): -360.469291
Internal energy at 298.15 K (Hartree): -360.463236
Enthalpy at 298.15 K (Hartree): -360.462292
Free energy at 298.15 K (Hartree): -360.498908
Heat capacity at 298.15 K (cal/mol K): 22.847
Atomization energy at 0 K (kcal/mol): -1172.073232871
Atomization energy at 298.15 K (kcal/mol): -1178.9388088401
Atomization enthalpy at 298.15 K (kcal/mol): -1185.457999841
Atomization free energy at 298.15 K (kcal/mol): -1092.520779396