Molecule SMILES: CCC1(C)C2C3C1CN23
Rotational constants A, B, C (GHz): 3.18351, 1.34578, 1.24926
Dipole moment mu (Debye): 1.8369
Isotropic polarizability alpha (Bohr^3): 84.35
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1135.6468
Zero-point vibrational energy (Hartree): 0.194535
Internal energy at 0 K (Hartree): -367.147902
Internal energy at 298.15 K (Hartree): -367.139432
Enthalpy at 298.15 K (Hartree): -367.138487
Free energy at 298.15 K (Hartree): -367.180482
Heat capacity at 298.15 K (cal/mol K): 33.923
Atomization energy at 0 K (kcal/mol): -2062.192866844
Atomization energy at 298.15 K (kcal/mol): -2076.4310460541
Atomization enthalpy at 298.15 K (kcal/mol): -2088.878314578
Atomization free energy at 298.15 K (kcal/mol): -1913.2736859821