Molecule SMILES: CC1(CC(=N)O1)C1CN1
Rotational constants A, B, C (GHz): 2.63941, 1.39238, 1.13115
Dipole moment mu (Debye): 1.6487
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1144.0925
Zero-point vibrational energy (Hartree): 0.159279
Internal energy at 0 K (Hartree): -419.186755
Internal energy at 298.15 K (Hartree): -419.178154
Enthalpy at 298.15 K (Hartree): -419.17721
Free energy at 298.15 K (Hartree): -419.220174
Heat capacity at 298.15 K (cal/mol K): 32.768
Atomization energy at 0 K (kcal/mol): -1801.636069828
Atomization energy at 298.15 K (kcal/mol): -1813.1251321091
Atomization enthalpy at 298.15 K (kcal/mol): -1823.7940401271
Atomization free energy at 298.15 K (kcal/mol): -1672.735681084