Molecule SMILES: CC1(CN1)C1=NCCO1
Rotational constants A, B, C (GHz): 3.4093, 1.23374, 1.03854
Dipole moment mu (Debye): 1.8464
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1208.8499
Zero-point vibrational energy (Hartree): 0.160372
Internal energy at 0 K (Hartree): -419.199666
Internal energy at 298.15 K (Hartree): -419.19102
Enthalpy at 298.15 K (Hartree): -419.190075
Free energy at 298.15 K (Hartree): -419.233784
Heat capacity at 298.15 K (cal/mol K): 31.638
Atomization energy at 0 K (kcal/mol): -1809.737838527
Atomization energy at 298.15 K (kcal/mol): -1821.198662903
Atomization enthalpy at 298.15 K (kcal/mol): -1831.866943412
Atomization free energy at 298.15 K (kcal/mol): -1681.276078574