Molecule SMILES: Cc1cnoc1N(C)C
Rotational constants A, B, C (GHz): 2.46967, 1.54812, 0.99182
Dipole moment mu (Debye): 3.8129
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.1976
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1208.4702
Zero-point vibrational energy (Hartree): 0.158741
Internal energy at 0 K (Hartree): -419.198253
Internal energy at 298.15 K (Hartree): -419.188852
Enthalpy at 298.15 K (Hartree): -419.187908
Free energy at 298.15 K (Hartree): -419.232815
Heat capacity at 298.15 K (cal/mol K): 33.689
Atomization energy at 0 K (kcal/mol): -1808.8511683101
Atomization energy at 298.15 K (kcal/mol): -1819.8382233911
Atomization enthalpy at 298.15 K (kcal/mol): -1830.507131409
Atomization free energy at 298.15 K (kcal/mol): -1680.6680223531