Molecule SMILES: O=C1CC2CC1N1CC21
Rotational constants A, B, C (GHz): 3.22219, 1.66175, 1.48684
Dipole moment mu (Debye): 3.8754
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 935.7635
Zero-point vibrational energy (Hartree): 0.150802
Internal energy at 0 K (Hartree): -401.946091
Internal energy at 298.15 K (Hartree): -401.939598
Enthalpy at 298.15 K (Hartree): -401.938654
Free energy at 298.15 K (Hartree): -401.976737
Heat capacity at 298.15 K (cal/mol K): 27.443
Atomization energy at 0 K (kcal/mol): -1799.5640351101
Atomization energy at 298.15 K (kcal/mol): -1811.4879611281
Atomization enthalpy at 298.15 K (kcal/mol): -1821.563873141
Atomization free energy at 298.15 K (kcal/mol): -1675.9171517141