Molecule SMILES: CC1C2NC2C1(C)O
Rotational constants A, B, C (GHz): 2.59787, 2.13527, 1.74691
Dipole moment mu (Debye): 0.5985
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 876.9725
Zero-point vibrational energy (Hartree): 0.164389
Internal energy at 0 K (Hartree): -365.019658
Internal energy at 298.15 K (Hartree): -365.011396
Enthalpy at 298.15 K (Hartree): -365.010451
Free energy at 298.15 K (Hartree): -365.051443
Heat capacity at 298.15 K (cal/mol K): 32.325
Atomization energy at 0 K (kcal/mol): -1749.233420747
Atomization energy at 298.15 K (kcal/mol): -1760.935208579
Atomization enthalpy at 298.15 K (kcal/mol): -1771.604116597
Atomization free energy at 298.15 K (kcal/mol): -1622.057426735