Molecule SMILES: OC1CC1C12CCC1N2
Rotational constants A, B, C (GHz): 3.2401, 1.18109, 1.11862
Dipole moment mu (Debye): 2.1548
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1189.5602
Zero-point vibrational energy (Hartree): 0.171536
Internal energy at 0 K (Hartree): -403.083877
Internal energy at 298.15 K (Hartree): -403.075535
Enthalpy at 298.15 K (Hartree): -403.074591
Free energy at 298.15 K (Hartree): -403.116982
Heat capacity at 298.15 K (cal/mol K): 32.712
Atomization energy at 0 K (kcal/mol): -1885.68337027
Atomization energy at 298.15 K (kcal/mol): -1898.2241376351
Atomization enthalpy at 298.15 K (kcal/mol): -1909.486041658
Atomization free energy at 298.15 K (kcal/mol): -1750.2085697331