Molecule SMILES: CCC1(CC(N)=O)CO1
Rotational constants A, B, C (GHz): 2.15017, 1.33214, 0.97425
Dipole moment mu (Debye): 2.9625
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1277.0929
Zero-point vibrational energy (Hartree): 0.169545
Internal energy at 0 K (Hartree): -440.309346
Internal energy at 298.15 K (Hartree): -440.299433
Enthalpy at 298.15 K (Hartree): -440.298489
Free energy at 298.15 K (Hartree): -440.345369
Heat capacity at 298.15 K (cal/mol K): 36.177
Atomization energy at 0 K (kcal/mol): -1890.4913442281
Atomization energy at 298.15 K (kcal/mol): -1902.0456674451
Atomization enthalpy at 298.15 K (kcal/mol): -1913.3075714681
Atomization free energy at 298.15 K (kcal/mol): -1756.5915912811