Molecule SMILES: O=C1CNC1CC1CC1
Rotational constants A, B, C (GHz): 3.79009, 0.89359, 0.76815
Dipole moment mu (Debye): 2.5777
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1495.9939
Zero-point vibrational energy (Hartree): 0.170632
Internal energy at 0 K (Hartree): -403.126357
Internal energy at 298.15 K (Hartree): -403.117441
Enthalpy at 298.15 K (Hartree): -403.116496
Free energy at 298.15 K (Hartree): -403.161009
Heat capacity at 298.15 K (cal/mol K): 33.036
Atomization energy at 0 K (kcal/mol): -1912.33995259
Atomization energy at 298.15 K (kcal/mol): -1924.520529789
Atomization enthalpy at 298.15 K (kcal/mol): -1935.781806303
Atomization free energy at 298.15 K (kcal/mol): -1777.835908476