Molecule SMILES: CC1NC1(C)C1CN1C
Rotational constants A, B, C (GHz): 2.57575, 1.18958, 1.06659
Dipole moment mu (Debye): 0.7767
Isotropic polarizability alpha (Bohr^3): 86.23
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1293.5054
Zero-point vibrational energy (Hartree): 0.204363
Internal energy at 0 K (Hartree): -384.413734
Internal energy at 298.15 K (Hartree): -384.403558
Enthalpy at 298.15 K (Hartree): -384.402614
Free energy at 298.15 K (Hartree): -384.448702
Heat capacity at 298.15 K (cal/mol K): 38.189
Atomization energy at 0 K (kcal/mol): -2080.058048074
Atomization energy at 298.15 K (kcal/mol): -2094.113622165
Atomization enthalpy at 298.15 K (kcal/mol): -2107.154514203
Atomization free energy at 298.15 K (kcal/mol): -1925.6437708991