Molecule SMILES: O=CN1CC2CCC2C1
Rotational constants A, B, C (GHz): 3.0959, 1.25325, 1.1586
Dipole moment mu (Debye): 4.107
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1150.6345
Zero-point vibrational energy (Hartree): 0.173606
Internal energy at 0 K (Hartree): -403.177231
Internal energy at 298.15 K (Hartree): -403.16924
Enthalpy at 298.15 K (Hartree): -403.168296
Free energy at 298.15 K (Hartree): -403.210858
Heat capacity at 298.15 K (cal/mol K): 30.246
Atomization energy at 0 K (kcal/mol): -1944.263845456
Atomization energy at 298.15 K (kcal/mol): -1957.0248684801
Atomization enthalpy at 298.15 K (kcal/mol): -1968.286772503
Atomization free energy at 298.15 K (kcal/mol): -1809.116604617