Molecule SMILES: CC(C)(C)N=CNC=O
Rotational constants A, B, C (GHz): 3.55633, 0.73133, 0.70004
Dipole moment mu (Debye): 1.9952
Isotropic polarizability alpha (Bohr^3): 87.45
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1710.6428
Zero-point vibrational energy (Hartree): 0.180103
Internal energy at 0 K (Hartree): -420.449859
Internal energy at 298.15 K (Hartree): -420.439385
Enthalpy at 298.15 K (Hartree): -420.438441
Free energy at 298.15 K (Hartree): -420.485536
Heat capacity at 298.15 K (cal/mol K): 38.301
Atomization energy at 0 K (kcal/mol): -1966.39357785
Atomization energy at 298.15 K (kcal/mol): -1978.4844212621
Atomization enthalpy at 298.15 K (kcal/mol): -1990.3393212901
Atomization free energy at 298.15 K (kcal/mol): -1825.5391426561