Molecule SMILES: COC1=NC(C)C(C)N1
Rotational constants A, B, C (GHz): 2.85808, 1.19449, 0.95984
Dipole moment mu (Debye): 1.4653
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1317.8676
Zero-point vibrational energy (Hartree): 0.18311
Internal energy at 0 K (Hartree): -420.433398
Internal energy at 298.15 K (Hartree): -420.423856
Enthalpy at 298.15 K (Hartree): -420.422911
Free energy at 298.15 K (Hartree): -420.467608
Heat capacity at 298.15 K (cal/mol K): 35.43
Atomization energy at 0 K (kcal/mol): -1956.0641522011
Atomization energy at 298.15 K (kcal/mol): -1968.7398340011
Atomization enthalpy at 298.15 K (kcal/mol): -1980.59410652
Atomization free energy at 298.15 K (kcal/mol): -1814.289161304