Molecule SMILES: c1(=O)[nH]nno1
Rotational constants A, B, C (GHz): 10.15858, 4.07493, 2.90831
Dipole moment mu (Debye): 2.925
Isotropic polarizability alpha (Bohr^3): 33.27
HOMO energy (Hartree): -0.2987
LUMO energy (Hartree): -0.059
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 392.3951
Zero-point vibrational energy (Hartree): 0.038735
Internal energy at 0 K (Hartree): -353.321142
Internal energy at 298.15 K (Hartree): -353.31678
Enthalpy at 298.15 K (Hartree): -353.315835
Free energy at 298.15 K (Hartree): -353.348826
Heat capacity at 298.15 K (cal/mol K): 14.809
Atomization energy at 0 K (kcal/mol): -686.090730204
Atomization energy at 298.15 K (kcal/mol): -689.574032663
Atomization enthalpy at 298.15 K (kcal/mol): -693.128243639
Atomization free energy at 298.15 K (kcal/mol): -640.578129943