Molecule SMILES: CC1N(C)CC1=NO
Rotational constants A, B, C (GHz): 3.48133, 1.45652, 1.0909
Dipole moment mu (Debye): 0.8087
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1099.934
Zero-point vibrational energy (Hartree): 0.151713
Internal energy at 0 K (Hartree): -381.054664
Internal energy at 298.15 K (Hartree): -381.045833
Enthalpy at 298.15 K (Hartree): -381.044889
Free energy at 298.15 K (Hartree): -381.087832
Heat capacity at 298.15 K (cal/mol K): 32.099
Atomization energy at 0 K (kcal/mol): -1622.595829457
Atomization energy at 298.15 K (kcal/mol): -1633.0513844151
Atomization enthalpy at 298.15 K (kcal/mol): -1643.127923937
Atomization free energy at 298.15 K (kcal/mol): -1502.665054359