Molecule SMILES: OCC1CC2NC2C=C1
Rotational constants A, B, C (GHz): 3.85772, 1.05945, 0.89593
Dipole moment mu (Debye): 1.1539
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1312.1795
Zero-point vibrational energy (Hartree): 0.172926
Internal energy at 0 K (Hartree): -403.125259
Internal energy at 298.15 K (Hartree): -403.116904
Enthalpy at 298.15 K (Hartree): -403.11596
Free energy at 298.15 K (Hartree): -403.158359
Heat capacity at 298.15 K (cal/mol K): 32.365
Atomization energy at 0 K (kcal/mol): -1911.6509477081
Atomization energy at 298.15 K (kcal/mol): -1924.183557456
Atomization enthalpy at 298.15 K (kcal/mol): -1935.445461479
Atomization free energy at 298.15 K (kcal/mol): -1776.1730096261