Molecule SMILES: CCC12CC3OC3C1N2
Rotational constants A, B, C (GHz): 3.78737, 1.23125, 1.10691
Dipole moment mu (Debye): 2.4414
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1166.3258
Zero-point vibrational energy (Hartree): 0.172252
Internal energy at 0 K (Hartree): -403.12034
Internal energy at 298.15 K (Hartree): -403.112381
Enthalpy at 298.15 K (Hartree): -403.111437
Free energy at 298.15 K (Hartree): -403.152798
Heat capacity at 298.15 K (cal/mol K): 31.486
Atomization energy at 0 K (kcal/mol): -1908.5642309371
Atomization energy at 298.15 K (kcal/mol): -1921.3453342491
Atomization enthalpy at 298.15 K (kcal/mol): -1932.607238272
Atomization free energy at 298.15 K (kcal/mol): -1772.6834320771