Molecule SMILES: O=CC12CN1CC2
Rotational constants A, B, C (GHz): 5.47241, 2.28743, 1.89118
Dipole moment mu (Debye): 2.8079
Isotropic polarizability alpha (Bohr^3): 58.94
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 682.5521
Zero-point vibrational energy (Hartree): 0.113671
Internal energy at 0 K (Hartree): -324.538764
Internal energy at 298.15 K (Hartree): -324.532538
Enthalpy at 298.15 K (Hartree): -324.531594
Free energy at 298.15 K (Hartree): -324.568849
Heat capacity at 298.15 K (cal/mol K): 22.952
Atomization energy at 0 K (kcal/mol): -1352.0013984771
Atomization energy at 298.15 K (kcal/mol): -1360.537403404
Atomization enthalpy at 298.15 K (kcal/mol): -1368.242586415
Atomization free energy at 298.15 K (kcal/mol): -1259.627681114