Molecule SMILES: CCN(C)c1cnco1
Rotational constants A, B, C (GHz): 3.08555, 1.236, 0.99988
Dipole moment mu (Debye): 3.2317
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.1893
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1233.8778
Zero-point vibrational energy (Hartree): 0.159654
Internal energy at 0 K (Hartree): -419.229385
Internal energy at 298.15 K (Hartree): -419.220323
Enthalpy at 298.15 K (Hartree): -419.219379
Free energy at 298.15 K (Hartree): -419.263912
Heat capacity at 298.15 K (cal/mol K): 32.728
Atomization energy at 0 K (kcal/mol): -1828.386778498
Atomization energy at 298.15 K (kcal/mol): -1839.5865591301
Atomization enthalpy at 298.15 K (kcal/mol): -1850.255467148
Atomization free energy at 298.15 K (kcal/mol): -1700.181669726