Molecule SMILES: COC1C2CC1C(=O)N2
Rotational constants A, B, C (GHz): 3.97014, 1.11151, 1.0881
Dipole moment mu (Debye): 4.1151
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1173.9701
Zero-point vibrational energy (Hartree): 0.148547
Internal energy at 0 K (Hartree): -439.079147
Internal energy at 298.15 K (Hartree): -439.071188
Enthalpy at 298.15 K (Hartree): -439.070244
Free energy at 298.15 K (Hartree): -439.111738
Heat capacity at 298.15 K (cal/mol K): 30.471
Atomization energy at 0 K (kcal/mol): -1746.3820198511
Atomization energy at 298.15 K (kcal/mol): -1757.3853901661
Atomization enthalpy at 298.15 K (kcal/mol): -1767.461302179
Atomization free energy at 298.15 K (kcal/mol): -1623.699617788