Molecule SMILES: N=C1OCCC11CCC1
Rotational constants A, B, C (GHz): 2.68745, 1.53744, 1.19119
Dipole moment mu (Debye): 2.8441
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1103.5981
Zero-point vibrational energy (Hartree): 0.173266
Internal energy at 0 K (Hartree): -403.165355
Internal energy at 298.15 K (Hartree): -403.157358
Enthalpy at 298.15 K (Hartree): -403.156414
Free energy at 298.15 K (Hartree): -403.198069
Heat capacity at 298.15 K (cal/mol K): 31.058
Atomization energy at 0 K (kcal/mol): -1936.811548572
Atomization energy at 298.15 K (kcal/mol): -1949.568806542
Atomization enthalpy at 298.15 K (kcal/mol): -1960.830710565
Atomization free energy at 298.15 K (kcal/mol): -1801.091392016