Molecule SMILES: CN=C1OC2C(C)NC12
Rotational constants A, B, C (GHz): 3.43888, 1.15162, 1.0548
Dipole moment mu (Debye): 2.8966
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1235.5888
Zero-point vibrational energy (Hartree): 0.159067
Internal energy at 0 K (Hartree): -419.170438
Internal energy at 298.15 K (Hartree): -419.161618
Enthalpy at 298.15 K (Hartree): -419.160674
Free energy at 298.15 K (Hartree): -419.204304
Heat capacity at 298.15 K (cal/mol K): 32.465
Atomization energy at 0 K (kcal/mol): -1791.397005475
Atomization energy at 298.15 K (kcal/mol): -1802.748643285
Atomization enthalpy at 298.15 K (kcal/mol): -1813.417551303
Atomization free energy at 298.15 K (kcal/mol): -1662.777113254