Molecule SMILES: CC1C2C(C1O)N2C=O
Rotational constants A, B, C (GHz): 3.79119, 1.03059, 0.87133
Dipole moment mu (Debye): 4.2128
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1319.6128
Zero-point vibrational energy (Hartree): 0.145866
Internal energy at 0 K (Hartree): -439.052037
Internal energy at 298.15 K (Hartree): -439.043104
Enthalpy at 298.15 K (Hartree): -439.04216
Free energy at 298.15 K (Hartree): -439.085741
Heat capacity at 298.15 K (cal/mol K): 32.823
Atomization energy at 0 K (kcal/mol): -1729.3702508611
Atomization energy at 298.15 K (kcal/mol): -1739.7624274101
Atomization enthalpy at 298.15 K (kcal/mol): -1749.8383394231
Atomization free energy at 298.15 K (kcal/mol): -1607.386266315