Molecule SMILES: O=C1CC(N1)C1CC1
Rotational constants A, B, C (GHz): 6.66362, 1.11517, 1.02046
Dipole moment mu (Debye): 3.9604
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.04
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1138.4756
Zero-point vibrational energy (Hartree): 0.142712
Internal energy at 0 K (Hartree): -363.873466
Internal energy at 298.15 K (Hartree): -363.865847
Enthalpy at 298.15 K (Hartree): -363.864903
Free energy at 298.15 K (Hartree): -363.905992
Heat capacity at 298.15 K (cal/mol K): 28.39
Atomization energy at 0 K (kcal/mol): -1657.839244933
Atomization energy at 298.15 K (kcal/mol): -1668.167415564
Atomization enthalpy at 298.15 K (kcal/mol): -1677.650959081
Atomization free energy at 298.15 K (kcal/mol): -1544.499196862