Molecule SMILES: O=C1CNC2CCC2C1
Rotational constants A, B, C (GHz): 3.41899, 1.31061, 1.03937
Dipole moment mu (Debye): 3.0404
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1168.0482
Zero-point vibrational energy (Hartree): 0.173435
Internal energy at 0 K (Hartree): -403.158508
Internal energy at 298.15 K (Hartree): -403.150689
Enthalpy at 298.15 K (Hartree): -403.149745
Free energy at 298.15 K (Hartree): -403.191306
Heat capacity at 298.15 K (cal/mol K): 30.742
Atomization energy at 0 K (kcal/mol): -1932.514994449
Atomization energy at 298.15 K (kcal/mol): -1945.3839490211
Atomization enthalpy at 298.15 K (kcal/mol): -1956.645853044
Atomization free energy at 298.15 K (kcal/mol): -1796.847548649