Molecule SMILES: OC1CC2(C1)C1CCN21
Rotational constants A, B, C (GHz): 4.41947, 1.02586, 0.98282
Dipole moment mu (Debye): 1.3376
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1266.8158
Zero-point vibrational energy (Hartree): 0.171504
Internal energy at 0 K (Hartree): -403.085465
Internal energy at 298.15 K (Hartree): -403.077386
Enthalpy at 298.15 K (Hartree): -403.076442
Free energy at 298.15 K (Hartree): -403.11803
Heat capacity at 298.15 K (cal/mol K): 32.08
Atomization energy at 0 K (kcal/mol): -1886.6798545621
Atomization energy at 298.15 K (kcal/mol): -1899.3856567941
Atomization enthalpy at 298.15 K (kcal/mol): -1910.647560817
Atomization free energy at 298.15 K (kcal/mol): -1750.8661991651