Molecule SMILES: CC1(CN1)C1NC1CO
Rotational constants A, B, C (GHz): 3.00895, 0.98746, 0.96223
Dipole moment mu (Debye): 1.3311
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1350.2596
Zero-point vibrational energy (Hartree): 0.182712
Internal energy at 0 K (Hartree): -420.345449
Internal energy at 298.15 K (Hartree): -420.335914
Enthalpy at 298.15 K (Hartree): -420.334969
Free energy at 298.15 K (Hartree): -420.380489
Heat capacity at 298.15 K (cal/mol K): 35.697
Atomization energy at 0 K (kcal/mol): -1900.87536316
Atomization energy at 298.15 K (kcal/mol): -1913.555437523
Atomization enthalpy at 298.15 K (kcal/mol): -1925.409710042
Atomization free energy at 298.15 K (kcal/mol): -1759.621204733