Molecule SMILES: CC12CC1CNC(=O)O2
Rotational constants A, B, C (GHz): 2.66467, 1.61014, 1.19417
Dipole moment mu (Debye): 4.7859
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1065.6444
Zero-point vibrational energy (Hartree): 0.148891
Internal energy at 0 K (Hartree): -439.124168
Internal energy at 298.15 K (Hartree): -439.116113
Enthalpy at 298.15 K (Hartree): -439.115169
Free energy at 298.15 K (Hartree): -439.156789
Heat capacity at 298.15 K (cal/mol K): 31.011
Atomization energy at 0 K (kcal/mol): -1774.6331025401
Atomization energy at 298.15 K (kcal/mol): -1785.5762319911
Atomization enthalpy at 298.15 K (kcal/mol): -1795.652144004
Atomization free energy at 298.15 K (kcal/mol): -1651.9695257471