Molecule SMILES: CN=c1n(c(no1)O)C
Rotational constants A, B, C (GHz): 3.36494, 1.30348, 0.9507
Dipole moment mu (Debye): 3.1218
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1194.136
Zero-point vibrational energy (Hartree): 0.123163
Internal energy at 0 K (Hartree): -471.19534
Internal energy at 298.15 K (Hartree): -471.185942
Enthalpy at 298.15 K (Hartree): -471.184998
Free energy at 298.15 K (Hartree): -471.231128
Heat capacity at 298.15 K (cal/mol K): 31.906
Atomization energy at 0 K (kcal/mol): -1522.0858304
Atomization energy at 298.15 K (kcal/mol): -1530.4078547581
Atomization enthalpy at 298.15 K (kcal/mol): -1539.297774761
Atomization free energy at 298.15 K (kcal/mol): -1414.164322544