Molecule SMILES: O=CNCC1CC2CC12
Rotational constants A, B, C (GHz): 3.46813, 0.98396, 0.92029
Dipole moment mu (Debye): 3.6826
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1341.0303
Zero-point vibrational energy (Hartree): 0.172036
Internal energy at 0 K (Hartree): -403.143152
Internal energy at 298.15 K (Hartree): -403.134443
Enthalpy at 298.15 K (Hartree): -403.133499
Free energy at 298.15 K (Hartree): -403.177628
Heat capacity at 298.15 K (cal/mol K): 32.422
Atomization energy at 0 K (kcal/mol): -1922.878966245
Atomization energy at 298.15 K (kcal/mol): -1935.189437807
Atomization enthalpy at 298.15 K (kcal/mol): -1946.45134183
Atomization free energy at 298.15 K (kcal/mol): -1788.2644805471