Molecule SMILES: OCC1N=C2CC3C1N23
Rotational constants A, B, C (GHz): 4.08175, 1.27999, 1.16784
Dipole moment mu (Debye): 2.8897
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0523
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1068.0837
Zero-point vibrational energy (Hartree): 0.137145
Internal energy at 0 K (Hartree): -417.897761
Internal energy at 298.15 K (Hartree): -417.890621
Enthalpy at 298.15 K (Hartree): -417.889677
Free energy at 298.15 K (Hartree): -417.929443
Heat capacity at 298.15 K (cal/mol K): 28.25
Atomization energy at 0 K (kcal/mol): -1620.632353796
Atomization energy at 298.15 K (kcal/mol): -1631.261101238
Atomization enthalpy at 298.15 K (kcal/mol): -1640.744017246
Atomization free energy at 298.15 K (kcal/mol): -1504.012943691