Molecule SMILES: N=C1OC23CC(CC2)C13
Rotational constants A, B, C (GHz): 3.38288, 1.47942, 1.4371
Dipole moment mu (Debye): 2.7897
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 982.8618
Zero-point vibrational energy (Hartree): 0.149722
Internal energy at 0 K (Hartree): -401.851507
Internal energy at 298.15 K (Hartree): -401.84476
Enthalpy at 298.15 K (Hartree): -401.843815
Free energy at 298.15 K (Hartree): -401.882392
Heat capacity at 298.15 K (cal/mol K): 28.291
Atomization energy at 0 K (kcal/mol): -1740.2117238541
Atomization energy at 298.15 K (kcal/mol): -1751.976262586
Atomization enthalpy at 298.15 K (kcal/mol): -1762.05154709
Atomization free energy at 298.15 K (kcal/mol): -1616.714815109