Molecule SMILES: CC1=NC2CC(C2)CO1
Rotational constants A, B, C (GHz): 2.94682, 1.57274, 1.24199
Dipole moment mu (Debye): 2.039
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1077.6414
Zero-point vibrational energy (Hartree): 0.172487
Internal energy at 0 K (Hartree): -403.154022
Internal energy at 298.15 K (Hartree): -403.145829
Enthalpy at 298.15 K (Hartree): -403.144884
Free energy at 298.15 K (Hartree): -403.188172
Heat capacity at 298.15 K (cal/mol K): 31.257
Atomization energy at 0 K (kcal/mol): -1929.699989075
Atomization energy at 298.15 K (kcal/mol): -1942.3342552811
Atomization enthalpy at 298.15 K (kcal/mol): -1953.595531795
Atomization free energy at 298.15 K (kcal/mol): -1794.880935443