Molecule SMILES: COC1C2C3CC1CN23
Rotational constants A, B, C (GHz): 3.48787, 1.38086, 1.34257
Dipole moment mu (Debye): 2.1057
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1055.3798
Zero-point vibrational energy (Hartree): 0.173854
Internal energy at 0 K (Hartree): -403.131631
Internal energy at 298.15 K (Hartree): -403.124256
Enthalpy at 298.15 K (Hartree): -403.123312
Free energy at 298.15 K (Hartree): -403.163516
Heat capacity at 298.15 K (cal/mol K): 29.426
Atomization energy at 0 K (kcal/mol): -1915.6494350561
Atomization energy at 298.15 K (kcal/mol): -1928.797003624
Atomization enthalpy at 298.15 K (kcal/mol): -1940.058907647
Atomization free energy at 298.15 K (kcal/mol): -1779.409073539