Molecule SMILES: OC1C2CN2C11CCC1
Rotational constants A, B, C (GHz): 2.70315, 1.56169, 1.31318
Dipole moment mu (Debye): 1.8332
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1057.503
Zero-point vibrational energy (Hartree): 0.171436
Internal energy at 0 K (Hartree): -403.087735
Internal energy at 298.15 K (Hartree): -403.079549
Enthalpy at 298.15 K (Hartree): -403.078605
Free energy at 298.15 K (Hartree): -403.120313
Heat capacity at 298.15 K (cal/mol K): 32.2
Atomization energy at 0 K (kcal/mol): -1888.104299992
Atomization energy at 298.15 K (kcal/mol): -1900.742958761
Atomization enthalpy at 298.15 K (kcal/mol): -1912.004862784
Atomization free energy at 298.15 K (kcal/mol): -1752.2988022121