Molecule SMILES: CN(C)c1c[nH]nc1O
Rotational constants A, B, C (GHz): 2.67195, 1.33311, 1.08204
Dipole moment mu (Debye): 4.0221
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1173.6211
Zero-point vibrational energy (Hartree): 0.148417
Internal energy at 0 K (Hartree): -435.266035
Internal energy at 298.15 K (Hartree): -435.25707
Enthalpy at 298.15 K (Hartree): -435.256126
Free energy at 298.15 K (Hartree): -435.300308
Heat capacity at 298.15 K (cal/mol K): 33.051
Atomization energy at 0 K (kcal/mol): -1702.780812004
Atomization energy at 298.15 K (kcal/mol): -1713.152280756
Atomization enthalpy at 298.15 K (kcal/mol): -1723.228192769
Atomization free energy at 298.15 K (kcal/mol): -1580.793689913