Molecule SMILES: CN(C)Cc1nnon1
Rotational constants A, B, C (GHz): 4.28801, 0.9475, 0.8871
Dipole moment mu (Debye): 3.1689
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0693
HOMO-LUMO gap (Hartree): 0.1631
Electronic spatial extent r2 (Bohr^2): 1337.3744
Zero-point vibrational energy (Hartree): 0.134609
Internal energy at 0 K (Hartree): -451.253133
Internal energy at 298.15 K (Hartree): -451.244408
Enthalpy at 298.15 K (Hartree): -451.243463
Free energy at 298.15 K (Hartree): -451.287684
Heat capacity at 298.15 K (cal/mol K): 30.774
Atomization energy at 0 K (kcal/mol): -1546.080519542
Atomization energy at 298.15 K (kcal/mol): -1555.7134102011
Atomization enthalpy at 298.15 K (kcal/mol): -1565.1956987
Atomization free energy at 298.15 K (kcal/mol): -1430.64521892