Molecule SMILES: CCC(C)N(CC)C=O
Rotational constants A, B, C (GHz): 1.78208, 1.1275, 1.0472
Dipole moment mu (Debye): 3.8807
Isotropic polarizability alpha (Bohr^3): 86.47
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1426.6619
Zero-point vibrational energy (Hartree): 0.2154
Internal energy at 0 K (Hartree): -405.585554
Internal energy at 298.15 K (Hartree): -405.574219
Enthalpy at 298.15 K (Hartree): -405.573274
Free energy at 298.15 K (Hartree): -405.622979
Heat capacity at 298.15 K (cal/mol K): 40.3
Atomization energy at 0 K (kcal/mol): -2199.804963035
Atomization energy at 298.15 K (kcal/mol): -2214.0218069391
Atomization enthalpy at 298.15 K (kcal/mol): -2227.655067473
Atomization free energy at 298.15 K (kcal/mol): -2040.299077834