Molecule SMILES: O=CN1CC2CCC1C2
Rotational constants A, B, C (GHz): 3.34976, 1.2974, 1.21196
Dipole moment mu (Debye): 4.3485
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1107.2473
Zero-point vibrational energy (Hartree): 0.174927
Internal energy at 0 K (Hartree): -403.197663
Internal energy at 298.15 K (Hartree): -403.190253
Enthalpy at 298.15 K (Hartree): -403.189309
Free energy at 298.15 K (Hartree): -403.230063
Heat capacity at 298.15 K (cal/mol K): 29.359
Atomization energy at 0 K (kcal/mol): -1957.085109344
Atomization energy at 298.15 K (kcal/mol): -1970.210715097
Atomization enthalpy at 298.15 K (kcal/mol): -1981.47261912
Atomization free energy at 298.15 K (kcal/mol): -1821.167914962