Molecule SMILES: CN=C1CC(C)N1C=O
Rotational constants A, B, C (GHz): 2.26063, 1.42457, 0.93942
Dipole moment mu (Debye): 3.8417
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1277.4782
Zero-point vibrational energy (Hartree): 0.158117
Internal energy at 0 K (Hartree): -419.229955
Internal energy at 298.15 K (Hartree): -419.22048
Enthalpy at 298.15 K (Hartree): -419.219536
Free energy at 298.15 K (Hartree): -419.26456
Heat capacity at 298.15 K (cal/mol K): 33.97
Atomization energy at 0 K (kcal/mol): -1828.7444586281
Atomization energy at 298.15 K (kcal/mol): -1839.6850780431
Atomization enthalpy at 298.15 K (kcal/mol): -1850.353986061
Atomization free energy at 298.15 K (kcal/mol): -1700.5882955581