Molecule SMILES: CC(C)CC(C)C(N)=O
Rotational constants A, B, C (GHz): 2.63024, 0.80993, 0.80298
Dipole moment mu (Debye): 3.3613
Isotropic polarizability alpha (Bohr^3): 86.13
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1642.5599
Zero-point vibrational energy (Hartree): 0.214752
Internal energy at 0 K (Hartree): -405.6015
Internal energy at 298.15 K (Hartree): -405.589592
Enthalpy at 298.15 K (Hartree): -405.588648
Free energy at 298.15 K (Hartree): -405.640143
Heat capacity at 298.15 K (cal/mol K): 42.049
Atomization energy at 0 K (kcal/mol): -2209.8112215491
Atomization energy at 298.15 K (kcal/mol): -2223.6685027961
Atomization enthalpy at 298.15 K (kcal/mol): -2237.302390839
Atomization free energy at 298.15 K (kcal/mol): -2051.0696423101