Molecule SMILES: CC(C)N=c1ocno1
Rotational constants A, B, C (GHz): 4.26484, 0.90646, 0.89146
Dipole moment mu (Debye): 1.1606
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1376.406
Zero-point vibrational energy (Hartree): 0.134471
Internal energy at 0 K (Hartree): -455.130543
Internal energy at 298.15 K (Hartree): -455.121759
Enthalpy at 298.15 K (Hartree): -455.120814
Free energy at 298.15 K (Hartree): -455.166035
Heat capacity at 298.15 K (cal/mol K): 31.377
Atomization energy at 0 K (kcal/mol): -1630.0293010711
Atomization energy at 298.15 K (kcal/mol): -1639.625796208
Atomization enthalpy at 298.15 K (kcal/mol): -1649.108084707
Atomization free energy at 298.15 K (kcal/mol): -1515.544676584