Molecule SMILES: CN1C2CCC2C1C=O
Rotational constants A, B, C (GHz): 2.28473, 1.50052, 1.03462
Dipole moment mu (Debye): 2.9241
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1200.5407
Zero-point vibrational energy (Hartree): 0.169974
Internal energy at 0 K (Hartree): -403.111935
Internal energy at 298.15 K (Hartree): -403.103127
Enthalpy at 298.15 K (Hartree): -403.102183
Free energy at 298.15 K (Hartree): -403.14596
Heat capacity at 298.15 K (cal/mol K): 32.616
Atomization energy at 0 K (kcal/mol): -1903.2900177921
Atomization energy at 298.15 K (kcal/mol): -1915.538365963
Atomization enthalpy at 298.15 K (kcal/mol): -1926.800269986
Atomization free energy at 298.15 K (kcal/mol): -1768.392525535