Molecule SMILES: C1CC1(C(=O)N)N2CC2
Rotational constants A, B, C (GHz): 2.62755, 1.47361, 1.10057
Dipole moment mu (Debye): 3.4343
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1135.4272
Zero-point vibrational energy (Hartree): 0.159316
Internal energy at 0 K (Hartree): -419.196382
Internal energy at 298.15 K (Hartree): -419.187632
Enthalpy at 298.15 K (Hartree): -419.186688
Free energy at 298.15 K (Hartree): -419.229757
Heat capacity at 298.15 K (cal/mol K): 33.797
Atomization energy at 0 K (kcal/mol): -1807.6770989711
Atomization energy at 298.15 K (kcal/mol): -1819.072662411
Atomization enthalpy at 298.15 K (kcal/mol): -1829.741570429
Atomization free energy at 298.15 K (kcal/mol): -1678.749099831