Molecule SMILES: CC12C(O)CC1OC2=N
Rotational constants A, B, C (GHz): 2.08731, 1.64936, 1.57335
Dipole moment mu (Debye): 3.7563
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1009.1952
Zero-point vibrational energy (Hartree): 0.146702
Internal energy at 0 K (Hartree): -439.068033
Internal energy at 298.15 K (Hartree): -439.059419
Enthalpy at 298.15 K (Hartree): -439.058475
Free energy at 298.15 K (Hartree): -439.101103
Heat capacity at 298.15 K (cal/mol K): 32.511
Atomization energy at 0 K (kcal/mol): -1739.4078848251
Atomization energy at 298.15 K (kcal/mol): -1750.000236745
Atomization enthalpy at 298.15 K (kcal/mol): -1760.076148758
Atomization free energy at 298.15 K (kcal/mol): -1617.0260595731