Molecule SMILES: OC1C2NC3(CC3)C12O
Rotational constants A, B, C (GHz): 2.36949, 1.63596, 1.36498
Dipole moment mu (Debye): 1.303
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1023.1189
Zero-point vibrational energy (Hartree): 0.146738
Internal energy at 0 K (Hartree): -439.004076
Internal energy at 298.15 K (Hartree): -438.995717
Enthalpy at 298.15 K (Hartree): -438.994773
Free energy at 298.15 K (Hartree): -439.036554
Heat capacity at 298.15 K (cal/mol K): 32.998
Atomization energy at 0 K (kcal/mol): -1699.274291712
Atomization energy at 298.15 K (kcal/mol): -1710.026658427
Atomization enthalpy at 298.15 K (kcal/mol): -1720.10257044
Atomization free energy at 298.15 K (kcal/mol): -1576.5209811321