Molecule SMILES: CCC(CO)C1CN1C
Rotational constants A, B, C (GHz): 2.05968, 1.17268, 0.86433
Dipole moment mu (Debye): 2.2114
Isotropic polarizability alpha (Bohr^3): 86.46
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1468.858
Zero-point vibrational energy (Hartree): 0.21538
Internal energy at 0 K (Hartree): -405.51101
Internal energy at 298.15 K (Hartree): -405.499977
Enthalpy at 298.15 K (Hartree): -405.499033
Free energy at 298.15 K (Hartree): -405.547495
Heat capacity at 298.15 K (cal/mol K): 39.943
Atomization energy at 0 K (kcal/mol): -2153.0279321391
Atomization energy at 298.15 K (kcal/mol): -2167.434283761
Atomization enthalpy at 298.15 K (kcal/mol): -2181.068171804
Atomization free energy at 298.15 K (kcal/mol): -1992.9321884781