Molecule SMILES: Cc1coc(n1)N2CC2
Rotational constants A, B, C (GHz): 4.46824, 1.09937, 0.93027
Dipole moment mu (Debye): 1.4044
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1266.2035
Zero-point vibrational energy (Hartree): 0.136719
Internal energy at 0 K (Hartree): -418.016873
Internal energy at 298.15 K (Hartree): -418.008763
Enthalpy at 298.15 K (Hartree): -418.007819
Free energy at 298.15 K (Hartree): -418.050196
Heat capacity at 298.15 K (cal/mol K): 29.725
Atomization energy at 0 K (kcal/mol): -1695.376205804
Atomization energy at 298.15 K (kcal/mol): -1705.396269516
Atomization enthalpy at 298.15 K (kcal/mol): -1714.879185524
Atomization free energy at 298.15 K (kcal/mol): -1579.7865379681