Molecule SMILES: C1C=CC2NC2C2OC12
Rotational constants A, B, C (GHz): 2.48664, 1.99953, 1.34877
Dipole moment mu (Debye): 2.5397
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 967.1237
Zero-point vibrational energy (Hartree): 0.150558
Internal energy at 0 K (Hartree): -401.902547
Internal energy at 298.15 K (Hartree): -401.895621
Enthalpy at 298.15 K (Hartree): -401.894677
Free energy at 298.15 K (Hartree): -401.933504
Heat capacity at 298.15 K (cal/mol K): 28.573
Atomization energy at 0 K (kcal/mol): -1772.2397832141
Atomization energy at 298.15 K (kcal/mol): -1783.8919978351
Atomization enthalpy at 298.15 K (kcal/mol): -1793.967909848
Atomization free energy at 298.15 K (kcal/mol): -1648.7880551171