Molecule SMILES: ON=C1C2CC(O)C1N2
Rotational constants A, B, C (GHz): 2.675, 1.38918, 1.19398
Dipole moment mu (Debye): 1.7049
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1080.7282
Zero-point vibrational energy (Hartree): 0.137141
Internal energy at 0 K (Hartree): -455.057909
Internal energy at 298.15 K (Hartree): -455.050049
Enthalpy at 298.15 K (Hartree): -455.049105
Free energy at 298.15 K (Hartree): -455.090283
Heat capacity at 298.15 K (cal/mol K): 30.696
Atomization energy at 0 K (kcal/mol): -1584.450812365
Atomization energy at 298.15 K (kcal/mol): -1594.6271258181
Atomization enthalpy at 298.15 K (kcal/mol): -1604.110041826
Atomization free energy at 298.15 K (kcal/mol): -1468.009614816