Molecule SMILES: CC1=NC2CC2(C)CO1
Rotational constants A, B, C (GHz): 3.57958, 1.28632, 1.10339
Dipole moment mu (Debye): 1.7356
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1178.6195
Zero-point vibrational energy (Hartree): 0.171119
Internal energy at 0 K (Hartree): -403.165102
Internal energy at 298.15 K (Hartree): -403.156421
Enthalpy at 298.15 K (Hartree): -403.155477
Free energy at 298.15 K (Hartree): -403.197999
Heat capacity at 298.15 K (cal/mol K): 33.333
Atomization energy at 0 K (kcal/mol): -1936.652788795
Atomization energy at 298.15 K (kcal/mol): -1948.9808306091
Atomization enthalpy at 298.15 K (kcal/mol): -1960.242734632
Atomization free energy at 298.15 K (kcal/mol): -1801.047466386