Molecule SMILES: CC1=NC(CO1)C1CC1
Rotational constants A, B, C (GHz): 3.22263, 1.16865, 0.99753
Dipole moment mu (Debye): 1.0801
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1267.3715
Zero-point vibrational energy (Hartree): 0.171729
Internal energy at 0 K (Hartree): -403.162868
Internal energy at 298.15 K (Hartree): -403.154119
Enthalpy at 298.15 K (Hartree): -403.153175
Free energy at 298.15 K (Hartree): -403.197016
Heat capacity at 298.15 K (cal/mol K): 32.346
Atomization energy at 0 K (kcal/mol): -1935.250933689
Atomization energy at 298.15 K (kcal/mol): -1947.536304891
Atomization enthalpy at 298.15 K (kcal/mol): -1958.798208914
Atomization free energy at 298.15 K (kcal/mol): -1800.430625039