Molecule SMILES: CC1CN2CC2C1O
Rotational constants A, B, C (GHz): 3.3118, 2.02875, 1.53498
Dipole moment mu (Debye): 2.21
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 886.6369
Zero-point vibrational energy (Hartree): 0.166852
Internal energy at 0 K (Hartree): -365.039245
Internal energy at 298.15 K (Hartree): -365.031684
Enthalpy at 298.15 K (Hartree): -365.03074
Free energy at 298.15 K (Hartree): -365.070719
Heat capacity at 298.15 K (cal/mol K): 29.732
Atomization energy at 0 K (kcal/mol): -1761.52443953
Atomization energy at 298.15 K (kcal/mol): -1773.666111171
Atomization enthalpy at 298.15 K (kcal/mol): -1784.335646698
Atomization free energy at 298.15 K (kcal/mol): -1634.153290219