Molecule SMILES: CCC(C)C(C)NC=O
Rotational constants A, B, C (GHz): 2.81248, 0.86701, 0.74299
Dipole moment mu (Debye): 3.6514
Isotropic polarizability alpha (Bohr^3): 87.34
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1639.1311
Zero-point vibrational energy (Hartree): 0.215415
Internal energy at 0 K (Hartree): -405.589624
Internal energy at 298.15 K (Hartree): -405.578246
Enthalpy at 298.15 K (Hartree): -405.577302
Free energy at 298.15 K (Hartree): -405.627492
Heat capacity at 298.15 K (cal/mol K): 40.712
Atomization energy at 0 K (kcal/mol): -2202.3589246651
Atomization energy at 298.15 K (kcal/mol): -2216.5487856821
Atomization enthalpy at 298.15 K (kcal/mol): -2230.182673725
Atomization free energy at 298.15 K (kcal/mol): -2043.1310259511