Molecule SMILES: CCN(C)c1cnno1
Rotational constants A, B, C (GHz): 3.16587, 1.21415, 0.95894
Dipole moment mu (Debye): 5.4641
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1241.3277
Zero-point vibrational energy (Hartree): 0.146359
Internal energy at 0 K (Hartree): -435.243989
Internal energy at 298.15 K (Hartree): -435.234681
Enthalpy at 298.15 K (Hartree): -435.233737
Free energy at 298.15 K (Hartree): -435.278706
Heat capacity at 298.15 K (cal/mol K): 32.927
Atomization energy at 0 K (kcal/mol): -1688.94674859
Atomization energy at 298.15 K (kcal/mol): -1699.1029817551
Atomization enthalpy at 298.15 K (kcal/mol): -1709.178893768
Atomization free energy at 298.15 K (kcal/mol): -1567.238240495