Molecule SMILES: C(=O)N
Rotational constants A, B, C (GHz): 73.8472, 11.34793, 9.83639
Dipole moment mu (Debye): 3.7286
Isotropic polarizability alpha (Bohr^3): 21.57
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 145.3078
Zero-point vibrational energy (Hartree): 0.045279
Internal energy at 0 K (Hartree): -169.860788
Internal energy at 298.15 K (Hartree): -169.856903
Enthalpy at 298.15 K (Hartree): -169.855958
Free energy at 298.15 K (Hartree): -169.885594
Heat capacity at 298.15 K (cal/mol K): 10.89
Atomization energy at 0 K (kcal/mol): -542.642800313
Atomization energy at 298.15 K (kcal/mol): -545.536871821
Atomization enthalpy at 298.15 K (kcal/mol): -548.499969319
Atomization free energy at 298.15 K (kcal/mol): -510.206860103