Molecule SMILES: COC1C2NC2C=C1C
Rotational constants A, B, C (GHz): 2.45734, 1.55179, 1.05885
Dipole moment mu (Debye): 2.1635
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1184.1469
Zero-point vibrational energy (Hartree): 0.170636
Internal energy at 0 K (Hartree): -403.114441
Internal energy at 298.15 K (Hartree): -403.105473
Enthalpy at 298.15 K (Hartree): -403.104528
Free energy at 298.15 K (Hartree): -403.148411
Heat capacity at 298.15 K (cal/mol K): 33.405
Atomization energy at 0 K (kcal/mol): -1904.862555346
Atomization energy at 298.15 K (kcal/mol): -1917.010502077
Atomization enthalpy at 298.15 K (kcal/mol): -1928.271778591
Atomization free energy at 298.15 K (kcal/mol): -1769.9305500941