Molecule SMILES: OC1CC11CCC2NC12
Rotational constants A, B, C (GHz): 3.21367, 1.25589, 1.16713
Dipole moment mu (Debye): 1.9655
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1141.3465
Zero-point vibrational energy (Hartree): 0.172702
Internal energy at 0 K (Hartree): -403.115049
Internal energy at 298.15 K (Hartree): -403.107064
Enthalpy at 298.15 K (Hartree): -403.10612
Free energy at 298.15 K (Hartree): -403.147338
Heat capacity at 298.15 K (cal/mol K): 32.088
Atomization energy at 0 K (kcal/mol): -1905.2440808181
Atomization energy at 298.15 K (kcal/mol): -1918.0088688961
Atomization enthalpy at 298.15 K (kcal/mol): -1929.270772919
Atomization free energy at 298.15 K (kcal/mol): -1769.2572329371