Molecule SMILES: OC1C2C3C4CN2C1C34
Rotational constants A, B, C (GHz): 3.71725, 1.77765, 1.59896
Dipole moment mu (Debye): 1.0469
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 877.1863
Zero-point vibrational energy (Hartree): 0.151397
Internal energy at 0 K (Hartree): -401.913383
Internal energy at 298.15 K (Hartree): -401.907118
Enthalpy at 298.15 K (Hartree): -401.906174
Free energy at 298.15 K (Hartree): -401.943633
Heat capacity at 298.15 K (cal/mol K): 26.815
Atomization energy at 0 K (kcal/mol): -1779.0394707381
Atomization energy at 298.15 K (kcal/mol): -1791.1064688081
Atomization enthalpy at 298.15 K (kcal/mol): -1801.182380821
Atomization free energy at 298.15 K (kcal/mol): -1655.1440937781