Molecule SMILES: N=C1OC2CCC1CC2
Rotational constants A, B, C (GHz): 2.44519, 1.69144, 1.67247
Dipole moment mu (Debye): 3.3815
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 973.3169
Zero-point vibrational energy (Hartree): 0.175791
Internal energy at 0 K (Hartree): -403.193972
Internal energy at 298.15 K (Hartree): -403.186751
Enthalpy at 298.15 K (Hartree): -403.185807
Free energy at 298.15 K (Hartree): -403.225588
Heat capacity at 298.15 K (cal/mol K): 29.329
Atomization energy at 0 K (kcal/mol): -1954.768973625
Atomization energy at 298.15 K (kcal/mol): -1968.013178579
Atomization enthalpy at 298.15 K (kcal/mol): -1979.275082602
Atomization free energy at 298.15 K (kcal/mol): -1818.359812187