Molecule SMILES: O=C1NC2CC1C21CC1
Rotational constants A, B, C (GHz): 2.93725, 1.57079, 1.36064
Dipole moment mu (Debye): 3.7825
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1002.197
Zero-point vibrational energy (Hartree): 0.149711
Internal energy at 0 K (Hartree): -401.939602
Internal energy at 298.15 K (Hartree): -401.932465
Enthalpy at 298.15 K (Hartree): -401.93152
Free energy at 298.15 K (Hartree): -401.970904
Heat capacity at 298.15 K (cal/mol K): 29.277
Atomization energy at 0 K (kcal/mol): -1795.492129209
Atomization energy at 298.15 K (kcal/mol): -1807.011939431
Atomization enthalpy at 298.15 K (kcal/mol): -1817.087223935
Atomization free energy at 298.15 K (kcal/mol): -1672.2568917171