Molecule SMILES: CC1C2C(C1CO)N2C
Rotational constants A, B, C (GHz): 2.76823, 1.16746, 1.00054
Dipole moment mu (Debye): 1.5183
Isotropic polarizability alpha (Bohr^3): 82.63
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1297.031
Zero-point vibrational energy (Hartree): 0.193288
Internal energy at 0 K (Hartree): -404.291567
Internal energy at 298.15 K (Hartree): -404.281939
Enthalpy at 298.15 K (Hartree): -404.280995
Free energy at 298.15 K (Hartree): -404.325666
Heat capacity at 298.15 K (cal/mol K): 36.336
Atomization energy at 0 K (kcal/mol): -2015.6680945661
Atomization energy at 298.15 K (kcal/mol): -2029.1789908451
Atomization enthalpy at 298.15 K (kcal/mol): -2041.626886878
Atomization free energy at 298.15 K (kcal/mol): -1867.4460762031