Molecule SMILES: OC12CC(C1)(C2)OC=N
Rotational constants A, B, C (GHz): 5.24095, 0.89179, 0.87236
Dipole moment mu (Debye): 2.9367
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1346.4768
Zero-point vibrational energy (Hartree): 0.146857
Internal energy at 0 K (Hartree): -439.02968
Internal energy at 298.15 K (Hartree): -439.021176
Enthalpy at 298.15 K (Hartree): -439.020232
Free energy at 298.15 K (Hartree): -439.063599
Heat capacity at 298.15 K (cal/mol K): 32.04
Atomization energy at 0 K (kcal/mol): -1715.3410321481
Atomization energy at 298.15 K (kcal/mol): -1726.0024100581
Atomization enthalpy at 298.15 K (kcal/mol): -1736.078322071
Atomization free energy at 298.15 K (kcal/mol): -1593.491962037