Molecule SMILES: CN(C)Cc1ncco1
Rotational constants A, B, C (GHz): 4.20156, 0.96025, 0.9049
Dipole moment mu (Debye): 0.9625
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1362.9732
Zero-point vibrational energy (Hartree): 0.159591
Internal energy at 0 K (Hartree): -419.222662
Internal energy at 298.15 K (Hartree): -419.213765
Enthalpy at 298.15 K (Hartree): -419.212821
Free energy at 298.15 K (Hartree): -419.2576
Heat capacity at 298.15 K (cal/mol K): 32.045
Atomization energy at 0 K (kcal/mol): -1824.168035491
Atomization energy at 298.15 K (kcal/mol): -1835.4713551081
Atomization enthalpy at 298.15 K (kcal/mol): -1846.140263126
Atomization free energy at 298.15 K (kcal/mol): -1696.2208329181