Molecule SMILES: CC12NC1C1=CCOC21
Rotational constants A, B, C (GHz): 3.56757, 1.4748, 1.21547
Dipole moment mu (Debye): 2.2354
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1055.3152
Zero-point vibrational energy (Hartree): 0.148046
Internal energy at 0 K (Hartree): -401.869971
Internal energy at 298.15 K (Hartree): -401.862387
Enthalpy at 298.15 K (Hartree): -401.861443
Free energy at 298.15 K (Hartree): -401.901777
Heat capacity at 298.15 K (cal/mol K): 29.809
Atomization energy at 0 K (kcal/mol): -1751.7980500301
Atomization energy at 298.15 K (kcal/mol): -1763.0373637291
Atomization enthalpy at 298.15 K (kcal/mol): -1773.113275742
Atomization free energy at 298.15 K (kcal/mol): -1628.879077074