Molecule SMILES: OC12CC(C1)C2OC=N
Rotational constants A, B, C (GHz): 3.49306, 1.04402, 0.94086
Dipole moment mu (Debye): 2.3906
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1285.0856
Zero-point vibrational energy (Hartree): 0.147319
Internal energy at 0 K (Hartree): -439.030096
Internal energy at 298.15 K (Hartree): -439.02172
Enthalpy at 298.15 K (Hartree): -439.020776
Free energy at 298.15 K (Hartree): -439.063898
Heat capacity at 298.15 K (cal/mol K): 31.508
Atomization energy at 0 K (kcal/mol): -1715.6020758921
Atomization energy at 298.15 K (kcal/mol): -1726.3437749541
Atomization enthalpy at 298.15 K (kcal/mol): -1736.419686967
Atomization free energy at 298.15 K (kcal/mol): -1593.6795872281