Molecule SMILES: OC12CN3C1C1(CN1)C23
Rotational constants A, B, C (GHz): 3.34812, 1.57064, 1.24609
Dipole moment mu (Debye): 1.3961
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1006.0237
Zero-point vibrational energy (Hartree): 0.136314
Internal energy at 0 K (Hartree): -417.868728
Internal energy at 298.15 K (Hartree): -417.861487
Enthalpy at 298.15 K (Hartree): -417.860543
Free energy at 298.15 K (Hartree): -417.900144
Heat capacity at 298.15 K (cal/mol K): 29.255
Atomization energy at 0 K (kcal/mol): -1602.413884999
Atomization energy at 298.15 K (kcal/mol): -1612.979254032
Atomization enthalpy at 298.15 K (kcal/mol): -1622.46217004
Atomization free energy at 298.15 K (kcal/mol): -1485.6275575