Molecule SMILES: O=C1CN2C3CC2(C3)C1
Rotational constants A, B, C (GHz): 3.98288, 1.39381, 1.26141
Dipole moment mu (Debye): 2.7634
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1020.303
Zero-point vibrational energy (Hartree): 0.148906
Internal energy at 0 K (Hartree): -401.888881
Internal energy at 298.15 K (Hartree): -401.882096
Enthalpy at 298.15 K (Hartree): -401.881151
Free energy at 298.15 K (Hartree): -401.91998
Heat capacity at 298.15 K (cal/mol K): 28.377
Atomization energy at 0 K (kcal/mol): -1763.6642452201
Atomization energy at 298.15 K (kcal/mol): -1775.40493861
Atomization enthalpy at 298.15 K (kcal/mol): -1785.480223114
Atomization free energy at 298.15 K (kcal/mol): -1640.301623401