Molecule SMILES: CCCN1C(C)CC1=O
Rotational constants A, B, C (GHz): 2.30022, 1.08525, 0.79897
Dipole moment mu (Debye): 3.7576
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1516.5689
Zero-point vibrational energy (Hartree): 0.193231
Internal energy at 0 K (Hartree): -404.387395
Internal energy at 298.15 K (Hartree): -404.377227
Enthalpy at 298.15 K (Hartree): -404.376282
Free energy at 298.15 K (Hartree): -404.423348
Heat capacity at 298.15 K (cal/mol K): 36.578
Atomization energy at 0 K (kcal/mol): -2075.8010270181
Atomization energy at 298.15 K (kcal/mol): -2088.9730684371
Atomization enthalpy at 298.15 K (kcal/mol): -2101.420336961
Atomization free energy at 298.15 K (kcal/mol): -1928.742410341