Molecule SMILES: CC1N=C(C)OC1=O
Rotational constants A, B, C (GHz): 3.51036, 1.87394, 1.31146
Dipole moment mu (Debye): 2.1839
Isotropic polarizability alpha (Bohr^3): 62.56
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 925.1884
Zero-point vibrational energy (Hartree): 0.118328
Internal energy at 0 K (Hartree): -399.868176
Internal energy at 298.15 K (Hartree): -399.860526
Enthalpy at 298.15 K (Hartree): -399.859582
Free energy at 298.15 K (Hartree): -399.900154
Heat capacity at 298.15 K (cal/mol K): 27.539
Atomization energy at 0 K (kcal/mol): -1518.186489474
Atomization energy at 298.15 K (kcal/mol): -1526.717474329
Atomization enthalpy at 298.15 K (kcal/mol): -1535.015025836
Atomization free energy at 298.15 K (kcal/mol): -1417.617504571