Molecule SMILES: O=C1C2CC1N1CCC21
Rotational constants A, B, C (GHz): 2.69778, 1.8749, 1.61979
Dipole moment mu (Debye): 1.9281
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 910.5678
Zero-point vibrational energy (Hartree): 0.150099
Internal energy at 0 K (Hartree): -401.91467
Internal energy at 298.15 K (Hartree): -401.907875
Enthalpy at 298.15 K (Hartree): -401.906931
Free energy at 298.15 K (Hartree): -401.945799
Heat capacity at 298.15 K (cal/mol K): 27.649
Atomization energy at 0 K (kcal/mol): -1779.8470748211
Atomization energy at 298.15 K (kcal/mol): -1791.581493121
Atomization enthalpy at 298.15 K (kcal/mol): -1801.657405134
Atomization free energy at 298.15 K (kcal/mol): -1656.503278272