Molecule SMILES: CCC1(C)CC1NC=O
Rotational constants A, B, C (GHz): 2.29626, 1.11146, 1.02047
Dipole moment mu (Debye): 3.3342
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1348.7535
Zero-point vibrational energy (Hartree): 0.192631
Internal energy at 0 K (Hartree): -404.370729
Internal energy at 298.15 K (Hartree): -404.360327
Enthalpy at 298.15 K (Hartree): -404.359383
Free energy at 298.15 K (Hartree): -404.406675
Heat capacity at 298.15 K (cal/mol K): 37.84
Atomization energy at 0 K (kcal/mol): -2065.342962024
Atomization energy at 298.15 K (kcal/mol): -2078.3681663371
Atomization enthalpy at 298.15 K (kcal/mol): -2090.81606237
Atomization free energy at 298.15 K (kcal/mol): -1918.2799527841