Molecule SMILES: CCC1C2C(C1O)N2C
Rotational constants A, B, C (GHz): 2.81565, 1.16293, 1.00716
Dipole moment mu (Debye): 0.9625
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1306.0778
Zero-point vibrational energy (Hartree): 0.193194
Internal energy at 0 K (Hartree): -404.295363
Internal energy at 298.15 K (Hartree): -404.285788
Enthalpy at 298.15 K (Hartree): -404.284844
Free energy at 298.15 K (Hartree): -404.329376
Heat capacity at 298.15 K (cal/mol K): 36.401
Atomization energy at 0 K (kcal/mol): -2018.0501187301
Atomization energy at 298.15 K (kcal/mol): -2031.5942729861
Atomization enthalpy at 298.15 K (kcal/mol): -2044.042169019
Atomization free energy at 298.15 K (kcal/mol): -1869.7741345931