Molecule SMILES: CC(C)N=C1NCCO1
Rotational constants A, B, C (GHz): 3.841, 0.87446, 0.85611
Dipole moment mu (Debye): 3.3625
Isotropic polarizability alpha (Bohr^3): 84.09
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1500.8804
Zero-point vibrational energy (Hartree): 0.183229
Internal energy at 0 K (Hartree): -420.433397
Internal energy at 298.15 K (Hartree): -420.423874
Enthalpy at 298.15 K (Hartree): -420.42293
Free energy at 298.15 K (Hartree): -420.469032
Heat capacity at 298.15 K (cal/mol K): 34.808
Atomization energy at 0 K (kcal/mol): -1956.063524692
Atomization energy at 298.15 K (kcal/mol): -1968.7511291631
Atomization enthalpy at 298.15 K (kcal/mol): -1980.606029191
Atomization free energy at 298.15 K (kcal/mol): -1815.1827341201