Molecule SMILES: O=C1CNC11C2CC1C2
Rotational constants A, B, C (GHz): 3.05542, 1.6317, 1.22954
Dipole moment mu (Debye): 2.403
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1026.7414
Zero-point vibrational energy (Hartree): 0.148865
Internal energy at 0 K (Hartree): -401.887925
Internal energy at 298.15 K (Hartree): -401.880618
Enthalpy at 298.15 K (Hartree): -401.879674
Free energy at 298.15 K (Hartree): -401.919745
Heat capacity at 298.15 K (cal/mol K): 29.047
Atomization energy at 0 K (kcal/mol): -1763.064346616
Atomization energy at 298.15 K (kcal/mol): -1774.477480308
Atomization enthalpy at 298.15 K (kcal/mol): -1784.553392321
Atomization free energy at 298.15 K (kcal/mol): -1640.154158786