Molecule SMILES: CCC1(CCO1)C(N)=O
Rotational constants A, B, C (GHz): 1.88237, 1.64726, 1.26635
Dipole moment mu (Debye): 2.5448
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1134.1893
Zero-point vibrational energy (Hartree): 0.170048
Internal energy at 0 K (Hartree): -440.313311
Internal energy at 298.15 K (Hartree): -440.303539
Enthalpy at 298.15 K (Hartree): -440.302595
Free energy at 298.15 K (Hartree): -440.348433
Heat capacity at 298.15 K (cal/mol K): 35.612
Atomization energy at 0 K (kcal/mol): -1892.9794174131
Atomization energy at 298.15 K (kcal/mol): -1904.622219399
Atomization enthalpy at 298.15 K (kcal/mol): -1915.884123422
Atomization free energy at 298.15 K (kcal/mol): -1758.5142788571