Molecule SMILES: CC(C)(C)NC=O
Rotational constants A, B, C (GHz): 4.06818, 1.91561, 1.83111
Dipole moment mu (Debye): 3.6006
Isotropic polarizability alpha (Bohr^3): 64.64
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 808.3652
Zero-point vibrational energy (Hartree): 0.158248
Internal energy at 0 K (Hartree): -327.017113
Internal energy at 298.15 K (Hartree): -327.008592
Enthalpy at 298.15 K (Hartree): -327.007648
Free energy at 298.15 K (Hartree): -327.049127
Heat capacity at 298.15 K (cal/mol K): 31.372
Atomization energy at 0 K (kcal/mol): -1651.48446129
Atomization energy at 298.15 K (kcal/mol): -1662.1345440381
Atomization enthalpy at 298.15 K (kcal/mol): -1672.211711069
Atomization free energy at 298.15 K (kcal/mol): -1533.579285244