Molecule SMILES: c1coc2c1CC(=N2)N
Rotational constants A, B, C (GHz): 5.04962, 1.28968, 1.03446
Dipole moment mu (Debye): 3.8497
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.1764
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 1085.6902
Zero-point vibrational energy (Hartree): 0.115354
Internal energy at 0 K (Hartree): -416.844753
Internal energy at 298.15 K (Hartree): -416.837775
Enthalpy at 298.15 K (Hartree): -416.836831
Free energy at 298.15 K (Hartree): -416.875825
Heat capacity at 298.15 K (cal/mol K): 27.807
Atomization energy at 0 K (kcal/mol): -1587.711976638
Atomization energy at 298.15 K (kcal/mol): -1596.6652750501
Atomization enthalpy at 298.15 K (kcal/mol): -1604.962199048
Atomization free energy at 298.15 K (kcal/mol): -1484.080747815