Molecule SMILES: N=C1OC=CC=C1C=O
Rotational constants A, B, C (GHz): 2.79893, 1.53632, 0.99188
Dipole moment mu (Debye): 4.5829
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0863
HOMO-LUMO gap (Hartree): 0.1444
Electronic spatial extent r2 (Bohr^2): 1097.7286
Zero-point vibrational energy (Hartree): 0.101788
Internal energy at 0 K (Hartree): -436.729535
Internal energy at 298.15 K (Hartree): -436.722154
Enthalpy at 298.15 K (Hartree): -436.72121
Free energy at 298.15 K (Hartree): -436.761769
Heat capacity at 298.15 K (cal/mol K): 27.358
Atomization energy at 0 K (kcal/mol): -1527.682583171
Atomization energy at 298.15 K (kcal/mol): -1535.494442712
Atomization enthalpy at 298.15 K (kcal/mol): -1543.198370705
Atomization free energy at 298.15 K (kcal/mol): -1431.5180839391