Molecule SMILES: N=C1CC(CC2CC2)O1
Rotational constants A, B, C (GHz): 5.24322, 0.75736, 0.7271
Dipole moment mu (Debye): 2.8356
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 1603.9625
Zero-point vibrational energy (Hartree): 0.171236
Internal energy at 0 K (Hartree): -403.140041
Internal energy at 298.15 K (Hartree): -403.131337
Enthalpy at 298.15 K (Hartree): -403.130393
Free energy at 298.15 K (Hartree): -403.174437
Heat capacity at 298.15 K (cal/mol K): 32.605
Atomization energy at 0 K (kcal/mol): -1920.926785746
Atomization energy at 298.15 K (kcal/mol): -1933.240394853
Atomization enthalpy at 298.15 K (kcal/mol): -1944.502298876
Atomization free energy at 298.15 K (kcal/mol): -1786.262099328