Molecule SMILES: CC1CC11OCC2NC12
Rotational constants A, B, C (GHz): 3.23437, 1.30958, 1.22389
Dipole moment mu (Debye): 2.5925
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1129.4635
Zero-point vibrational energy (Hartree): 0.171693
Internal energy at 0 K (Hartree): -403.110854
Internal energy at 298.15 K (Hartree): -403.102705
Enthalpy at 298.15 K (Hartree): -403.101761
Free energy at 298.15 K (Hartree): -403.143405
Heat capacity at 298.15 K (cal/mol K): 32.016
Atomization energy at 0 K (kcal/mol): -1902.6116805631
Atomization energy at 298.15 K (kcal/mol): -1915.2735571651
Atomization enthalpy at 298.15 K (kcal/mol): -1926.535461188
Atomization free energy at 298.15 K (kcal/mol): -1766.78924004