Molecule SMILES: CC12CC1(O)C1NC21C
Rotational constants A, B, C (GHz): 2.43711, 1.62292, 1.35746
Dipole moment mu (Debye): 1.897
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1061.7534
Zero-point vibrational energy (Hartree): 0.169881
Internal energy at 0 K (Hartree): -403.094614
Internal energy at 298.15 K (Hartree): -403.085703
Enthalpy at 298.15 K (Hartree): -403.084759
Free energy at 298.15 K (Hartree): -403.127398
Heat capacity at 298.15 K (cal/mol K): 34.914
Atomization energy at 0 K (kcal/mol): -1892.420934403
Atomization energy at 298.15 K (kcal/mol): -1904.6046491471
Atomization enthalpy at 298.15 K (kcal/mol): -1915.86655317
Atomization free energy at 298.15 K (kcal/mol): -1756.7447034771