Molecule SMILES: N=C1OC2CC2C1C=O
Rotational constants A, B, C (GHz): 2.32751, 1.85842, 1.17641
Dipole moment mu (Debye): 2.7496
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1019.5589
Zero-point vibrational energy (Hartree): 0.124459
Internal energy at 0 K (Hartree): -437.893268
Internal energy at 298.15 K (Hartree): -437.88567
Enthalpy at 298.15 K (Hartree): -437.884725
Free energy at 298.15 K (Hartree): -437.925856
Heat capacity at 298.15 K (cal/mol K): 28.576
Atomization energy at 0 K (kcal/mol): -1630.083894354
Atomization energy at 298.15 K (kcal/mol): -1639.5366899301
Atomization enthalpy at 298.15 K (kcal/mol): -1648.425982424
Atomization free energy at 298.15 K (kcal/mol): -1520.7705715361