Molecule SMILES: CN1CC2(CC2)C1C=O
Rotational constants A, B, C (GHz): 1.95579, 1.63959, 1.00956
Dipole moment mu (Debye): 2.7575
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 1228.0075
Zero-point vibrational energy (Hartree): 0.168893
Internal energy at 0 K (Hartree): -403.113662
Internal energy at 298.15 K (Hartree): -403.104362
Enthalpy at 298.15 K (Hartree): -403.103418
Free energy at 298.15 K (Hartree): -403.148334
Heat capacity at 298.15 K (cal/mol K): 33.958
Atomization energy at 0 K (kcal/mol): -1904.373725835
Atomization energy at 298.15 K (kcal/mol): -1916.313339578
Atomization enthalpy at 298.15 K (kcal/mol): -1927.575243601
Atomization free energy at 298.15 K (kcal/mol): -1769.882231901