Molecule SMILES: CCC1NC1(C)CC=O
Rotational constants A, B, C (GHz): 4.49812, 0.72904, 0.69156
Dipole moment mu (Debye): 2.5245
Isotropic polarizability alpha (Bohr^3): 84.15
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1700.5153
Zero-point vibrational energy (Hartree): 0.191302
Internal energy at 0 K (Hartree): -404.342185
Internal energy at 298.15 K (Hartree): -404.331532
Enthalpy at 298.15 K (Hartree): -404.330587
Free energy at 298.15 K (Hartree): -404.378706
Heat capacity at 298.15 K (cal/mol K): 37.996
Atomization energy at 0 K (kcal/mol): -2047.431345128
Atomization energy at 298.15 K (kcal/mol): -2060.299044682
Atomization enthalpy at 298.15 K (kcal/mol): -2072.746313206
Atomization free energy at 298.15 K (kcal/mol): -1900.7291535631