Molecule SMILES: CN1C2C3C(O)C2(C)C13
Rotational constants A, B, C (GHz): 3.086, 1.43245, 1.17674
Dipole moment mu (Debye): 1.2594
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1112.3351
Zero-point vibrational energy (Hartree): 0.169286
Internal energy at 0 K (Hartree): -403.045758
Internal energy at 298.15 K (Hartree): -403.036962
Enthalpy at 298.15 K (Hartree): -403.036018
Free energy at 298.15 K (Hartree): -403.078642
Heat capacity at 298.15 K (cal/mol K): 33.975
Atomization energy at 0 K (kcal/mol): -1861.763354699
Atomization energy at 298.15 K (kcal/mol): -1874.0192329781
Atomization enthalpy at 298.15 K (kcal/mol): -1885.281137001
Atomization free energy at 298.15 K (kcal/mol): -1726.149874673