Molecule SMILES: CC(C)CN=C(C=O)N
Rotational constants A, B, C (GHz): 3.69854, 0.74959, 0.68615
Dipole moment mu (Debye): 2.6756
Isotropic polarizability alpha (Bohr^3): 85.36
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.1822
Electronic spatial extent r2 (Bohr^2): 1702.0334
Zero-point vibrational energy (Hartree): 0.18025
Internal energy at 0 K (Hartree): -420.432051
Internal energy at 298.15 K (Hartree): -420.421342
Enthalpy at 298.15 K (Hartree): -420.420397
Free energy at 298.15 K (Hartree): -420.468611
Heat capacity at 298.15 K (cal/mol K): 38.484
Atomization energy at 0 K (kcal/mol): -1955.218897578
Atomization energy at 298.15 K (kcal/mol): -1967.162276375
Atomization enthalpy at 298.15 K (kcal/mol): -1979.016548894
Atomization free energy at 298.15 K (kcal/mol): -1814.9185528311