Molecule SMILES: O=C1CC2C3CN=C1N23
Rotational constants A, B, C (GHz): 3.47956, 1.77205, 1.415
Dipole moment mu (Debye): 4.2504
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 894.04
Zero-point vibrational energy (Hartree): 0.114944
Internal energy at 0 K (Hartree): -416.766256
Internal energy at 298.15 K (Hartree): -416.759935
Enthalpy at 298.15 K (Hartree): -416.758991
Free energy at 298.15 K (Hartree): -416.796897
Heat capacity at 298.15 K (cal/mol K): 25.208
Atomization energy at 0 K (kcal/mol): -1538.4544026651
Atomization energy at 298.15 K (kcal/mol): -1547.8199744901
Atomization enthalpy at 298.15 K (kcal/mol): -1556.116898488
Atomization free energy at 298.15 K (kcal/mol): -1434.552717463