Molecule SMILES: O=CN1C2CC1CCC2
Rotational constants A, B, C (GHz): 3.03677, 1.31464, 1.22191
Dipole moment mu (Debye): 4.3187
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1118.3422
Zero-point vibrational energy (Hartree): 0.174034
Internal energy at 0 K (Hartree): -403.169624
Internal energy at 298.15 K (Hartree): -403.161903
Enthalpy at 298.15 K (Hartree): -403.160958
Free energy at 298.15 K (Hartree): -403.202402
Heat capacity at 298.15 K (cal/mol K): 30.114
Atomization energy at 0 K (kcal/mol): -1939.490384493
Atomization energy at 298.15 K (kcal/mol): -1952.4208349471
Atomization enthalpy at 298.15 K (kcal/mol): -1963.682111461
Atomization free energy at 298.15 K (kcal/mol): -1803.810388513