Molecule SMILES: O=C1CCC1CN1CC1
Rotational constants A, B, C (GHz): 3.75077, 0.90929, 0.7728
Dipole moment mu (Debye): 2.75
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1481.9142
Zero-point vibrational energy (Hartree): 0.170082
Internal energy at 0 K (Hartree): -403.121473
Internal energy at 298.15 K (Hartree): -403.112554
Enthalpy at 298.15 K (Hartree): -403.11161
Free energy at 298.15 K (Hartree): -403.156209
Heat capacity at 298.15 K (cal/mol K): 32.781
Atomization energy at 0 K (kcal/mol): -1909.275198634
Atomization energy at 298.15 K (kcal/mol): -1921.4538933061
Atomization enthalpy at 298.15 K (kcal/mol): -1932.715797329
Atomization free energy at 298.15 K (kcal/mol): -1774.8238652761