Molecule SMILES: CCCC1(C)CNC1=O
Rotational constants A, B, C (GHz): 2.46095, 1.07387, 0.9768
Dipole moment mu (Debye): 3.3227
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1383.4968
Zero-point vibrational energy (Hartree): 0.193139
Internal energy at 0 K (Hartree): -404.385017
Internal energy at 298.15 K (Hartree): -404.374757
Enthalpy at 298.15 K (Hartree): -404.373813
Free energy at 298.15 K (Hartree): -404.420436
Heat capacity at 298.15 K (cal/mol K): 37.308
Atomization energy at 0 K (kcal/mol): -2074.3088106161
Atomization energy at 298.15 K (kcal/mol): -2087.4231212071
Atomization enthalpy at 298.15 K (kcal/mol): -2099.87101724
Atomization free energy at 298.15 K (kcal/mol): -1926.9151041331