Molecule SMILES: CC12CC3C1N3C(=O)O2
Rotational constants A, B, C (GHz): 2.97555, 1.82026, 1.42517
Dipole moment mu (Debye): 5.2975
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 925.6425
Zero-point vibrational energy (Hartree): 0.124955
Internal energy at 0 K (Hartree): -437.888946
Internal energy at 298.15 K (Hartree): -437.882035
Enthalpy at 298.15 K (Hartree): -437.881091
Free energy at 298.15 K (Hartree): -437.920028
Heat capacity at 298.15 K (cal/mol K): 27.587
Atomization energy at 0 K (kcal/mol): -1627.371800456
Atomization energy at 298.15 K (kcal/mol): -1637.255694715
Atomization enthalpy at 298.15 K (kcal/mol): -1646.1456147181
Atomization free energy at 298.15 K (kcal/mol): -1517.1134490841