Molecule SMILES: CCC1(COC1)C(=O)N
Rotational constants A, B, C (GHz): 2.03584, 1.6504, 1.12865
Dipole moment mu (Debye): 1.7197
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1153.8968
Zero-point vibrational energy (Hartree): 0.170775
Internal energy at 0 K (Hartree): -440.301226
Internal energy at 298.15 K (Hartree): -440.291863
Enthalpy at 298.15 K (Hartree): -440.290919
Free energy at 298.15 K (Hartree): -440.335248
Heat capacity at 298.15 K (cal/mol K): 35.102
Atomization energy at 0 K (kcal/mol): -1885.3959711481
Atomization energy at 298.15 K (kcal/mol): -1897.295424315
Atomization enthalpy at 298.15 K (kcal/mol): -1908.557328338
Atomization free energy at 298.15 K (kcal/mol): -1750.240572692