Molecule SMILES: OCC1C2CC3CC3N12
Rotational constants A, B, C (GHz): 2.61783, 1.58078, 1.30603
Dipole moment mu (Debye): 2.144
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1050.9204
Zero-point vibrational energy (Hartree): 0.173153
Internal energy at 0 K (Hartree): -403.089119
Internal energy at 298.15 K (Hartree): -403.081323
Enthalpy at 298.15 K (Hartree): -403.080379
Free energy at 298.15 K (Hartree): -403.121213
Heat capacity at 298.15 K (cal/mol K): 31.394
Atomization energy at 0 K (kcal/mol): -1888.972772448
Atomization energy at 298.15 K (kcal/mol): -1901.856159727
Atomization enthalpy at 298.15 K (kcal/mol): -1913.11806375
Atomization free energy at 298.15 K (kcal/mol): -1752.8635603121