Molecule SMILES: O=C1CC2N1CC21CC1
Rotational constants A, B, C (GHz): 3.64548, 1.28306, 1.19684
Dipole moment mu (Debye): 3.7425
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1087.2508
Zero-point vibrational energy (Hartree): 0.148357
Internal energy at 0 K (Hartree): -401.922348
Internal energy at 298.15 K (Hartree): -401.914812
Enthalpy at 298.15 K (Hartree): -401.913868
Free energy at 298.15 K (Hartree): -401.954495
Heat capacity at 298.15 K (cal/mol K): 29.582
Atomization energy at 0 K (kcal/mol): -1784.665088923
Atomization energy at 298.15 K (kcal/mol): -1795.934523054
Atomization enthalpy at 298.15 K (kcal/mol): -1806.010435067
Atomization free energy at 298.15 K (kcal/mol): -1661.960096536