Molecule SMILES: CC1CCC(=O)OC1=N
Rotational constants A, B, C (GHz): 2.89219, 1.38001, 0.97376
Dipole moment mu (Debye): 3.2921
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1191.3454
Zero-point vibrational energy (Hartree): 0.148224
Internal energy at 0 K (Hartree): -439.149494
Internal energy at 298.15 K (Hartree): -439.141086
Enthalpy at 298.15 K (Hartree): -439.140142
Free energy at 298.15 K (Hartree): -439.182997
Heat capacity at 298.15 K (cal/mol K): 31.468
Atomization energy at 0 K (kcal/mol): -1790.5253954741
Atomization energy at 298.15 K (kcal/mol): -1801.247014248
Atomization enthalpy at 298.15 K (kcal/mol): -1811.3229262611
Atomization free energy at 298.15 K (kcal/mol): -1668.4152816191