Molecule SMILES: CC(C)C1CCNC1=O
Rotational constants A, B, C (GHz): 2.46209, 1.34857, 0.91816
Dipole moment mu (Debye): 3.5782
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1319.411
Zero-point vibrational energy (Hartree): 0.195242
Internal energy at 0 K (Hartree): -404.410268
Internal energy at 298.15 K (Hartree): -404.400831
Enthalpy at 298.15 K (Hartree): -404.399887
Free energy at 298.15 K (Hartree): -404.444495
Heat capacity at 298.15 K (cal/mol K): 35.691
Atomization energy at 0 K (kcal/mol): -2090.154040375
Atomization energy at 298.15 K (kcal/mol): -2103.7847908731
Atomization enthalpy at 298.15 K (kcal/mol): -2116.232686906
Atomization free energy at 298.15 K (kcal/mol): -1942.0123431641