Molecule SMILES: CN(C)c1c(nno1)O
Rotational constants A, B, C (GHz): 2.66179, 1.55231, 0.99842
Dipole moment mu (Debye): 4.0996
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.196
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 1137.6194
Zero-point vibrational energy (Hartree): 0.122502
Internal energy at 0 K (Hartree): -471.16713
Internal energy at 298.15 K (Hartree): -471.157938
Enthalpy at 298.15 K (Hartree): -471.156993
Free energy at 298.15 K (Hartree): -471.201379
Heat capacity at 298.15 K (cal/mol K): 32.279
Atomization energy at 0 K (kcal/mol): -1504.38380151
Atomization energy at 298.15 K (kcal/mol): -1512.835092722
Atomization enthalpy at 298.15 K (kcal/mol): -1521.7243852161
Atomization free energy at 298.15 K (kcal/mol): -1395.496557303