Molecule SMILES: COC1=NC(C)CN1
Rotational constants A, B, C (GHz): 4.1184, 1.48048, 1.15137
Dipole moment mu (Debye): 1.4069
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1064.0491
Zero-point vibrational energy (Hartree): 0.155086
Internal energy at 0 K (Hartree): -381.142772
Internal energy at 298.15 K (Hartree): -381.134549
Enthalpy at 298.15 K (Hartree): -381.133604
Free energy at 298.15 K (Hartree): -381.175448
Heat capacity at 298.15 K (cal/mol K): 29.877
Atomization energy at 0 K (kcal/mol): -1677.884392429
Atomization energy at 298.15 K (kcal/mol): -1688.721472859
Atomization enthalpy at 298.15 K (kcal/mol): -1698.797384872
Atomization free energy at 298.15 K (kcal/mol): -1557.644882903