Molecule SMILES: C1COCCC1C(=O)N
Rotational constants A, B, C (GHz): 3.37694, 1.01799, 0.94142
Dipole moment mu (Debye): 4.1305
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1311.638
Zero-point vibrational energy (Hartree): 0.172599
Internal energy at 0 K (Hartree): -440.331945
Internal energy at 298.15 K (Hartree): -440.322911
Enthalpy at 298.15 K (Hartree): -440.321967
Free energy at 298.15 K (Hartree): -440.366741
Heat capacity at 298.15 K (cal/mol K): 33.413
Atomization energy at 0 K (kcal/mol): -1904.6724201191
Atomization energy at 298.15 K (kcal/mol): -1916.778323747
Atomization enthalpy at 298.15 K (kcal/mol): -1928.04022777
Atomization free energy at 298.15 K (kcal/mol): -1770.002713629