Molecule SMILES: CC(C)C1NC1(C)C=O
Rotational constants A, B, C (GHz): 2.54233, 1.03361, 0.94704
Dipole moment mu (Debye): 2.2635
Isotropic polarizability alpha (Bohr^3): 84.47
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1403.6481
Zero-point vibrational energy (Hartree): 0.191449
Internal energy at 0 K (Hartree): -404.351766
Internal energy at 298.15 K (Hartree): -404.341152
Enthalpy at 298.15 K (Hartree): -404.340207
Free energy at 298.15 K (Hartree): -404.38746
Heat capacity at 298.15 K (cal/mol K): 38.393
Atomization energy at 0 K (kcal/mol): -2053.443508857
Atomization energy at 298.15 K (kcal/mol): -2066.3356812621
Atomization enthalpy at 298.15 K (kcal/mol): -2078.782949786
Atomization free energy at 298.15 K (kcal/mol): -1906.222367349