Molecule SMILES: CC12CC1OCC1NC21
Rotational constants A, B, C (GHz): 2.52533, 1.74889, 1.41197
Dipole moment mu (Debye): 2.7022
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1016.8717
Zero-point vibrational energy (Hartree): 0.172639
Internal energy at 0 K (Hartree): -403.110759
Internal energy at 298.15 K (Hartree): -403.103049
Enthalpy at 298.15 K (Hartree): -403.102105
Free energy at 298.15 K (Hartree): -403.142379
Heat capacity at 298.15 K (cal/mol K): 31.473
Atomization energy at 0 K (kcal/mol): -1902.552067208
Atomization energy at 298.15 K (kcal/mol): -1915.489420261
Atomization enthalpy at 298.15 K (kcal/mol): -1926.751324284
Atomization free energy at 298.15 K (kcal/mol): -1766.145415806