Molecule SMILES: O=C1CNC2C3CC2C13
Rotational constants A, B, C (GHz): 3.03412, 1.71359, 1.27554
Dipole moment mu (Debye): 3.3358
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 993.7042
Zero-point vibrational energy (Hartree): 0.150761
Internal energy at 0 K (Hartree): -401.916731
Internal energy at 298.15 K (Hartree): -401.909909
Enthalpy at 298.15 K (Hartree): -401.908965
Free energy at 298.15 K (Hartree): -401.948058
Heat capacity at 298.15 K (cal/mol K): 27.762
Atomization energy at 0 K (kcal/mol): -1781.1403708701
Atomization energy at 298.15 K (kcal/mol): -1792.8578464271
Atomization enthalpy at 298.15 K (kcal/mol): -1802.93375844
Atomization free energy at 298.15 K (kcal/mol): -1657.920821103