Molecule SMILES: CC12CCC1OC(=O)N2
Rotational constants A, B, C (GHz): 2.78203, 1.54436, 1.26368
Dipole moment mu (Debye): 5.0205
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1046.3429
Zero-point vibrational energy (Hartree): 0.148792
Internal energy at 0 K (Hartree): -439.138019
Internal energy at 298.15 K (Hartree): -439.130123
Enthalpy at 298.15 K (Hartree): -439.129179
Free energy at 298.15 K (Hartree): -439.170396
Heat capacity at 298.15 K (cal/mol K): 30.675
Atomization energy at 0 K (kcal/mol): -1783.3247296991
Atomization energy at 298.15 K (kcal/mol): -1794.3676330811
Atomization enthalpy at 298.15 K (kcal/mol): -1804.4435450941
Atomization free energy at 298.15 K (kcal/mol): -1660.50804071