Molecule SMILES: CC(C)C(C)CNC=O
Rotational constants A, B, C (GHz): 2.58075, 0.87855, 0.73832
Dipole moment mu (Debye): 3.5096
Isotropic polarizability alpha (Bohr^3): 86.96
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1645.6008
Zero-point vibrational energy (Hartree): 0.215714
Internal energy at 0 K (Hartree): -405.587336
Internal energy at 298.15 K (Hartree): -405.57602
Enthalpy at 298.15 K (Hartree): -405.575076
Free energy at 298.15 K (Hartree): -405.625254
Heat capacity at 298.15 K (cal/mol K): 40.55
Atomization energy at 0 K (kcal/mol): -2200.9231840731
Atomization energy at 298.15 K (kcal/mol): -2215.1519506481
Atomization enthalpy at 298.15 K (kcal/mol): -2228.785838691
Atomization free energy at 298.15 K (kcal/mol): -2041.7266608091